ID: ALA4783401

Max Phase: Preclinical

Molecular Formula: C16H12N4O3S

Molecular Weight: 340.36

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C16H12N4O3S/c21-15(17-12-7-4-8-13(9-12)20(22)23)19-16-18-14(10-24-16)11-5-2-1-3-6-11/h1-10H,(H2,17,18,19,21)

Standard InChI Key:  UJRJAZDAWUSWRK-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: 340.36

Molecular Weight (Monoisotopic): 340.0630

AlogP: 4.36

#Rotatable Bonds: 4

Polar Surface Area: 97.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.31

CX Basic pKa:

CX LogP: 4.43

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -2.41

References

1. Yang Z,Zhou Y,Zhong L.  (2021)  Discovery of BAZ1A bromodomain inhibitors with the aid of virtual screening and activity evaluation.,  33  [PMID:33333161] [10.1016/j.bmcl.2020.127745]

Source

Source(1):

• Scientific Literature