ID: ALA4637258

Max Phase: Preclinical

Molecular Formula: C30H29ClN6O3S

Molecular Weight: 552.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1.Cl

Standard InChI:  InChI=1S/C30H28N6O3S.ClH/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27;/h5-19,34H,4H2,1-3H3,(H,33,37);1H

Standard InChI Key:  PLLJPGRENBHTHL-UHFFFAOYSA-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

Properties

Molecular Weight: 552.66

Molecular Weight (Monoisotopic): 552.1944

AlogP: 4.85

#Rotatable Bonds: 7

Polar Surface Area: 114.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.56

CX Basic pKa: 4.01

CX LogP: 3.39

CX LogD: 3.36

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -0.90

References

1. Li Y, Zhao J, Gutgesell LM, Shen Z, Ratia K, Dye K, Dubrovskyi O, Zhao H, Huang F, Tonetti DA, Thatcher GRJ, Xiong R..  (2020)  Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.,  63  (13): [PMID:32453591] [10.1021/acs.jmedchem.0c00456]

Source

Source(1):

• Scientific Literature