ID: ALA2425530

Max Phase: Preclinical

Molecular Formula: C17H11N3O2S

Molecular Weight: 321.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2ccccc2)cc(-c2cccs2)c([N+](=O)[O-])c1N

Standard InChI:  InChI=1S/C17H11N3O2S/c18-10-14-12(11-5-2-1-3-6-11)9-13(15-7-4-8-23-15)17(16(14)19)20(21)22/h1-9H,19H2

Standard InChI Key:  ZNCTUBNNKUBPEA-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: 321.36

Molecular Weight (Monoisotopic): 321.0572

AlogP: 4.44

#Rotatable Bonds: 3

Polar Surface Area: 92.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.65

CX Basic pKa:

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -1.42

References

1. Babu GN, Ayalew HM, Jain S.  (2013)  DABCO-promoted one-pot synthesis of heteroaryl-substituted benzenes and their biological evaluation,  [10.1007/s00044-013-0857-0]

Source

Source(1):

• Scientific Literature