ID: ALA4287753

Max Phase: Preclinical

Molecular Formula: C17H17BrN2O6S

Molecular Weight: 457.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1O)NC(=O)C(C)(C)O2

Standard InChI:  InChI=1S/C17H17BrN2O6S/c1-17(2)16(22)19-11-7-12(21)10(8-14(11)26-17)20-27(23,24)15-6-9(18)4-5-13(15)25-3/h4-8,20-21H,1-3H3,(H,19,22)

Standard InChI Key:  IYRFDVHTCZXWCB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 457.30

Molecular Weight (Monoisotopic): 455.9991

AlogP: 3.07

#Rotatable Bonds: 4

Polar Surface Area: 113.96

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.31

CX Basic pKa:

CX LogP: 3.20

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.86

References

1. Xiang Q, Zhang Y, Li J, Xue X, Wang C, Song M, Zhang C, Wang R, Li C, Wu C, Zhou Y, Yang X, Li G, Ding K, Xu Y..  (2018)  Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.,  9  (3): [PMID:29541371] [10.1021/acsmedchemlett.8b00003]

Source

Source(1):

• Scientific Literature