Common name
2-chloroethanamine
IUPAC name
2-chloroethanamine
SMILES
C(N)CCl
Common name
2-chloroethanamine
IUPAC name
2-chloroethanamine
SMILES
C(N)CCl
INCHI
InChI=1S/C2H6ClN/c3-1-2-4/h1-2,4H2
FORMULA
C2H6ClN
Common name
2-chloroethanamine
IUPAC name
2-chloroethanamine
Molecular weight
79.529
clogP
0.244
clogS
-0.826
Frequency
0.0031
HBond Acceptor
0
HBond Donor
2
Total PolarSurface Area
26.02
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00178 | Chlorambucil |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Antineoplastic and Immunomodulating Agents; Nitrogen Mustard Analogues; | For treatment of chronic lymphatic (lymphocytic) leukemia, childhood minimal-change nephrotic syndrome, and malignant lymphomas including lymphosarcoma, giant follicular lymphoma, Hodgkin's disease, non-Hodgkin's lymphomas, and Waldenström's Macroglobulinemia. |
| FDBD00400 | Cyclophosphamide |
|
Antineoplastic Agents; Antirheumatic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Mutagens; Myeloablative Agonists; Antineoplastic and Immunomodulating Agents; Nitrogen Mustard Analogues; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Cyclophosphamide is indicated for the treatment of malignant lymphomas, multiple myeloma, leukemias, mycosis fungoides (advanced disease), neuroblastoma (disseminated disease), adenocarcinoma of the ovary, retinoblastoma, and carcinoma of the breast. It is also indicated for the treatment of biopsy-proven minimal change nephrotic syndrome in pediatric patients. |
| FDBD00653 | Uracil mustard |
|
Antineoplastic Agents, Alkylating; | Used for its antineoplastic properties. |
| FDBD00782 | Phenoxybenzamine |
|
Antihypertensive Agents; Vasodilator Agents; Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Antagonists; Cardiovascular System; Peripheral Vasodilators; CYP3A4 Inhibitors; | For the treatment of phaeochromocytoma (malignant), benign prostatic hypertrophy and malignant essential hypertension. |
| FDBD00894 | Melphalan |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Myeloablative Agonists; Antineoplastic and Immunomodulating Agents; Nitrogen Mustard Analogues; | For the palliative treatment of multiple myeloma and for the palliation of non-resectable epithelial carcinoma of the ovary. Has also been used alone or as part of various chemotherapeutic regimens as an adjunct to surgery in the treatment of breast cancer, alone or in combination regimens for palliative treatment of locally recurrent or unresectable in-transit metastatic melanoma of the extremities, as well as for the treatment of amyloidosis with prednisone. |
| FDBD01027 | Ifosfamide |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Antineoplastic and Immunomodulating Agents; Nitrogen Mustard Analogues; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; | Used as a component of various chemotherapeutic regimens as third-line therapy for recurrent or refractory germ cell testicular cancer. Also used as a component of various chemotherapeutic regimens for the treatment of cervical cancer, as well as in conjunction with surgery and/or radiation therapy in the treatment of various soft tissue sarcomas. Other indications include treatment of osteosarcoma, bladder cancer, ovarian cancer. small cell lung cancer, and non-Hodgkin's lymphoma. |
| FDBD01471 | Bendamustine |
|
Antineoplastic Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Antineoplastic and Immunomodulating Agents; Nitrogen Mustard Analogues; | Bendamustine is indicated for treatment of chronic lymphocytic leukemia (CLL). |
| FDBD02519 | chlornidine |
|
Herbicide | Herbicide |
| FDBD02523 | fluchloralin |
|
Herbicide | Herbicide |
9 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hj2_ligand_2_122.mol2 | 4hj2 | 1 | -5.04 | C(CCl)[NH3+] | 4 |
| 4hj2_ligand_3_646.mol2 | 4hj2 | 0.7 | -5.03 | C(CCl)[NH2+]C | 5 |
| 4zow_ligand_1_0.mol2 | 4zow | 0.583333 | -5.65 | C(Cl)(Cl)C(=O)N | 6 |
| 4djo_ligand_1_14.mol2 | 4djo | 0.583333 | -5.61 | C(Cl)(Cl)C(=O)N | 6 |
| 1ct8_ligand_1_7.mol2 | 1ct8 | 0.583333 | -5.58 | ClC(Cl)C(=O)N | 6 |
| 4hj2_ligand_4_2311.mol2 | 4hj2 | 0.583333 | -5.31 | CC[NH2+]CCCl | 6 |
| 4o2p_ligand_1_7.mol2 | 4o2p | 0.571429 | -5.63 | C(Cl)C | 3 |
| 5cqj_ligand_frag_1.mol2 | 5cqj | 0.571429 | -5.44 | CCCl | 3 |
| 1xa5_ligand_1_4.mol2 | 1xa5 | 0.571429 | -5.33 | C(Cl)C | 3 |
| 2gde_ligand_1_5.mol2 | 2gde | 0.571429 | -5.29 | CCCl | 3 |
1170 ,
118
