ID: ALA5196748

Max Phase: Preclinical

Molecular Formula: C15H11ClN2O

Molecular Weight: 270.72

Representations

Canonical SMILES:  Cc1cccc(-c2nc3cccc(Cl)c3c(=O)[nH]2)c1

Standard InChI:  InChI=1S/C15H11ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8H,1H3,(H,17,18,19)

Standard InChI Key:  QXLAOCDPGHPKEH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 270.72

Molecular Weight (Monoisotopic): 270.0560

AlogP: 3.55

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.71

CX Basic pKa: 3.84

CX LogP: 3.75

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.40

References

1. Shishodia S, Nuñez R, Strohmier BP, Bursch KL, Goetz CJ, Olp MD, Jensen DR, Fenske TG, Ordonez-Rubiano SC, Blau ME, Roach MK, Peterson FC, Volkman BF, Dykhuizen EC, Smith BC..  (2022)  Selective and Cell-Active PBRM1 Bromodomain Inhibitors Discovered through NMR Fragment Screening.,  65  (20.0): [PMID:36227159] [10.1021/acs.jmedchem.2c00864]

Source

Source(1):

• Scientific Literature