ID: ALA4081736

Max Phase: Preclinical

Molecular Formula: C15H10N4OS

Molecular Weight: 294.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(-c2ccsc2)c[nH]c2c(-c3ccccn3)cnn12

Standard InChI:  InChI=1S/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,17H

Standard InChI Key:  AMPDVLJTHKQJOP-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: 294.34

Molecular Weight (Monoisotopic): 294.0575

AlogP: 2.81

#Rotatable Bonds: 2

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.28

CX Basic pKa: 3.20

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -1.91

References

1. Cherukupalli S, Karpoormath R, Chandrasekaran B, Hampannavar GA, Thapliyal N, Palakollu VN..  (2017)  An insight on synthetic and medicinal aspects of pyrazolo[1,5-a]pyrimidine scaffold.,  126  [PMID:27894044] [10.1016/j.ejmech.2016.11.019]

Source

Source(1):

• Scientific Literature