Obatoclax

ID: ALA4777255

Chembl Id: CHEMBL4777255

Max Phase: Preclinical

Molecular Formula: C21H23N3O4S

Molecular Weight: 317.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C.CS(=O)(=O)O

Standard InChI:  InChI=1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21,23H,1-3H3;1H3,(H,2,3,4)/b18-17-,19-10-;

Standard InChI Key:  ZVAGBRFUYHSUHA-LZOXOEDVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 317.39

Molecular Weight (Monoisotopic): 317.1528

AlogP: 1.02

#Rotatable Bonds: 2

Polar Surface Area: 53.17

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.23

CX Basic pKa: 9.25

CX LogP: 2.63

CX LogD: 0.88

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: 0.05

References

1. Brewitz L,Tumber A,Zhang X,Schofield CJ.  (2020)  Small-molecule active pharmaceutical ingredients of approved cancer therapeutics inhibit human aspartate/asparagine-β-hydroxylase.,  28  (20.0): [PMID:33069066] [10.1016/j.bmc.2020.115675]

Source

Source(1):

• Scientific Literature