Common name
hydroxyBLAHcarbaldehyde
IUPAC name
hydroxyBLAHcarbaldehyde
SMILES
OC1C2N(c3c(cccc3)C24C5N(CC4)CC=CC5C1)C=O
Common name
hydroxyBLAHcarbaldehyde
IUPAC name
hydroxyBLAHcarbaldehyde
SMILES
OC1C2N(c3c(cccc3)C24C5N(CC4)CC=CC5C1)C=O
INCHI
InChI=1S/C18H20N2O2/c21-11-20-14-6-2-1-5-13(14)18-7-9-19-8-3-4-12(16(18)19)10-15(22)17(18)20/h1-6,11-12,15-17,22H,7-10H2/t12-,15+,16-,17-,18+/m0/s1
FORMULA
C18H20N2O2
Common name
hydroxyBLAHcarbaldehyde
IUPAC name
hydroxyBLAHcarbaldehyde
Molecular weight
296.364
clogP
0.855
clogS
-1.468
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
43.78
Number of Rings
5
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00408 | Vincristine |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Phytogenic; Tubulin Modulators; Antineoplastic and Immunomodulating Agents; Vinca Alkaloids and Analogues; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Treatment of acute lymphocytic leukemia (ALL), Hodgkin lymphoma, non-Hodgkin lymphomas, Wilms' tumor, neuroblastoma, rhabdomyosarcoma. Liposomal vincristine is indicated for the treatment of relapsed Philadelphia chromosome-negative (Ph-) acute lymphoblastic leukemia (ALL). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5cfb_ligand.mol2 | 5cfb | 0.650718 | -9.26 | [C@H]12C[C@@H]3[C@@H]4[C@@H]5N6c7ccccc7[C@]15CC[N@H+]2CC3=CCO[C@H]4CC6=O | 26 |
| 2xys_ligand.mol2 | 2xys | 0.577465 | -9.33 | [C@H]12C[C@@H]3[C@@H]4[C@@H]5N6c7ccccc7[C@]15CC[N@H+]2CC3=CCO[C@H]4C[C@H]6O | 26 |
| 2ayp_ligand_frag_2.mol2 | 2ayp | 0.514451 | -7.85 | c1cc2c(cc1)[C@H](C(=O)N2)C[C@@H]1[NH2+]CCC1 | 16 |
| 1z2b_ligand.mol2 | 1z2b | 0.501661 | -10.99 | CC[C@@]1(O)C[N@H+]2C[C@@H](C1)C[C@](c1c(CC2)c2ccccc2[nH]1)(C(=O)OC)c1cc2[C@@]34[C@H]5[N@H+](CC3)CC=C[C@@]5(CC)[C@@H](OC(=O)C)[C@@](C(=O)OC)(O)[C@@H]4N(C)c2cc1OC | 60 |
100 ,
11
