Common name
pyrrole-1-carbaldehyde
IUPAC name
pyrrole-1-carbaldehyde
SMILES
O=Cn1cccc1
Common name
pyrrole-1-carbaldehyde
IUPAC name
pyrrole-1-carbaldehyde
SMILES
O=Cn1cccc1
INCHI
InChI=1S/C5H5NO/c7-5-6-3-1-2-4-6/h1-5H
FORMULA
C5H5NO
Common name
pyrrole-1-carbaldehyde
IUPAC name
pyrrole-1-carbaldehyde
Molecular weight
95.099
clogP
-2.635
clogS
0.750
Frequency
0.0021
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
17.07
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00002 | Goserelin |
|
Antineoplastic Agents, Hormonal; Antineoplastic and Immunomodulating Agents; Gonadotropin Releasing Hormone Analogues; Hormones and Related Agents; Endocrine Therapy; | Used to treat hormone-sensitive cancers of the breast (in pre- and peri- menopausal women) and prostate, and some benign gynaecological disorders (endometriosis, uterine fibroids and endometrial thinning). In addition, goserelin is used in assisted reproduction and in the treatment of precocious puberty. |
| FDBD00531 | Nafarelin |
|
Fertility Agents, Female; Antiendometriotic agent; Gonadotropin-releasing hormone agonist; Pituitary and Hypothalamic Hormones and Analogues; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Hypothalamic Hormones; Gonadotropin-Releasing Hormones; | For treatment of central precocious puberty (true precocious puberty, GnRH-dependent precocious precocity, complete isosexual precocity) in children of both sexes and for the treatment of endometriosis. |
| FDBD01381 | Icatibant |
|
Anti-Inflammatory Agents, Non-Steroidal; Adrenergic beta-Antagonists; Blood and Blood Forming Organs; Drugs Used in Hereditary Angioedema; Bradykinin B2 Receptor Antagonists; | Approved for use in acute attacks of hereditary angioedema (HAE). Investigated for use/treatment in angioedema, liver disease, and burns and burn infections. |
| FDBD01481 | Ganirelix |
|
Hormone Antagonists; Pituitary and Hypothalamic Hormones and Analogues; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Anti-Gonadotropin-Releasing Hormones; Hypothalamic Hormones; | For the inhibition of premature LH surges in women undergoing controlled ovarian hyperstimulation. |
| FDBD01484 | Histrelin |
|
Histrelin acetate has two indications | |
| FDBD01507 | Triptorelin |
|
Antineoplastic Agents, Hormonal; Luteolytic Agents; Antineoplastic and Immunomodulating Agents; Gonadotropin Releasing Hormone Analogues; Hormones and Related Agents; Endocrine Therapy; Pituitary and Hypothalamic Hormones and Analogues; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Hypothalamic Hormones; Gonadotropin-Releasing Hormones; | Triptorelin is indicated for the palliative treatment of advanced prostate cancer. |
6 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xsy_ligand_1_3.mol2 | 4xsy | 0.473684 | -5.90 | N(C(=O)N)/C=C/C=C | 8 |
| 4xsy_ligand_2_2.mol2 | 4xsy | 0.473684 | -5.90 | N(/C=C/C=C)C(=O)N | 8 |
| 4xsy_ligand_3_1.mol2 | 4xsy | 0.473684 | -5.90 | N(/C=C/C=C)C(=O)N | 8 |
| 4k43_ligand_1_0.mol2 | 4k43 | 0.424242 | -5.83 | O=CN(/C=C/C)C | 7 |
| 4k43_ligand_2_0.mol2 | 4k43 | 0.405405 | -5.92 | O=CN(/C=C/CC)C | 8 |
| 4k42_ligand_1_15.mol2 | 4k42 | 0.405405 | -5.74 | C(C)/C=C/N(C=O)C | 8 |
| 4xsy_ligand_2_7.mol2 | 4xsy | 0.392157 | -6.34 | N(C(=O)N)/C=C/C(=C)C(F)(F)F | 12 |
| 4xsy_ligand_3_3.mol2 | 4xsy | 0.392157 | -6.34 | N(/C=C/C(=C)C(F)(F)F)C(=O)N | 12 |
| 4xsy_ligand_4_0.mol2 | 4xsy | 0.392157 | -6.34 | N(/C=C/C(=C)C(F)(F)F)C(=O)N | 12 |
101 ,
11
