ID: ALA5200761

Max Phase: Preclinical

Molecular Formula: C16H16N2O2

Molecular Weight: 268.32

Representations

Canonical SMILES:  COc1cccc2c1C(=O)NC(c1ccccc1C)N2

Standard InChI:  InChI=1S/C16H16N2O2/c1-10-6-3-4-7-11(10)15-17-12-8-5-9-13(20-2)14(12)16(19)18-15/h3-9,15,17H,1-2H3,(H,18,19)

Standard InChI Key:  YHCIOAQQYLFMFI-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: 268.32

Molecular Weight (Monoisotopic): 268.1212

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.00

CX Basic pKa:

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -0.34

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