ID: ALA5207236

Max Phase: Preclinical

Molecular Formula: C16H15ClN2O

Molecular Weight: 286.76

Representations

Canonical SMILES:  Cc1cccc(C)c1C1NC(=O)c2c(Cl)cccc2N1

Standard InChI:  InChI=1S/C16H15ClN2O/c1-9-5-3-6-10(2)13(9)15-18-12-8-4-7-11(17)14(12)16(20)19-15/h3-8,15,18H,1-2H3,(H,19,20)

Standard InChI Key:  OKLYBCNMVQMCRF-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: 286.76

Molecular Weight (Monoisotopic): 286.0873

AlogP: 3.81

#Rotatable Bonds: 1

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.50

CX Basic pKa:

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -0.58

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