ID: ALA4103937

Max Phase: Preclinical

Molecular Formula: C20H16N2O2

Molecular Weight: 316.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(-c2ccccc2Oc2ccccc2)c2cc[nH]c(=O)c21

Standard InChI:  InChI=1S/C20H16N2O2/c1-22-13-17(16-11-12-21-20(23)19(16)22)15-9-5-6-10-18(15)24-14-7-3-2-4-8-14/h2-13H,1H3,(H,21,23)

Standard InChI Key:  LXTIJBUYZHCORC-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: 316.36

Molecular Weight (Monoisotopic): 316.1212

AlogP: 4.33

#Rotatable Bonds: 3

Polar Surface Area: 47.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.52

CX Basic pKa:

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -0.22

References

1. Hasvold LA, Sheppard GS, Wang L, Fidanze SD, Liu D, Pratt JK, Mantei RA, Wada CK, Hubbard R, Shen Y, Lin X, Huang X, Warder SE, Wilcox D, Li L, Buchanan FG, Smithee L, Albert DH, Magoc TJ, Park CH, Petros AM, Panchal SC, Sun C, Kovar P, Soni NB, Elmore SW, Kati WM, McDaniel KF..  (2017)  Methylpyrrole inhibitors of BET bromodomains.,  27  (10): [PMID:28268136] [10.1016/j.bmcl.2017.02.057]

Source

Source(1):

• Scientific Literature