ID: ALA3402803

Max Phase: Preclinical

Molecular Formula: C16H14N4O4S2

Molecular Weight: 390.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)o2)cc1

Standard InChI:  InChI=1S/C16H14N4O4S2/c17-26(22,23)13-8-6-12(7-9-13)18-14(21)10-25-16-20-19-15(24-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,18,21)(H2,17,22,23)

Standard InChI Key:  QNVWDSIDLCYMMJ-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: 390.45

Molecular Weight (Monoisotopic): 390.0456

AlogP: 2.11

#Rotatable Bonds: 6

Polar Surface Area: 128.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.27

CX Basic pKa:

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -2.46

References

1. Kim A, Wolf NM, Zhu T, Johnson ME, Deng J, Cook JL, Fung LW..  (2015)  Identification of Bacillus anthracis PurE inhibitors with antimicrobial activity.,  23  (7): [PMID:25737087] [10.1016/j.bmc.2015.02.016]

2. Zhao Y, Wang Z, Zhang J, Zhou H..  (2016)  Identification of SENP1 inhibitors through in silico screening and rational drug design.,  122  [PMID:27344494] [10.1016/j.ejmech.2016.06.018]

Source

Source(1):

• Scientific Literature