ID: ALA2296704

Max Phase: Preclinical

Molecular Formula: C17H12N6S

Molecular Weight: 332.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(-c2nnc3nnc4c5ccccc5[nH]c4n23)cc1

Standard InChI:  InChI=1S/C17H12N6S/c1-24-11-8-6-10(7-9-11)15-20-22-17-21-19-14-12-4-2-3-5-13(12)18-16(14)23(15)17/h2-9,18H,1H3

Standard InChI Key:  WHZBOTWDKGGDPV-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: 332.39

Molecular Weight (Monoisotopic): 332.0844

AlogP: 3.54

#Rotatable Bonds: 2

Polar Surface Area: 71.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.06

CX Basic pKa: 0.59

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 5

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -1.25

References

1. Upadhyay K, Manvar A, Loddo R, Colla PL, Virsodiya V, Trivedi J, Chaniyara R, Shah A.  (2013)  Syntheses and in vitro biological screening of 1-aryl-10H-[1,2,4]triazolo[3,4:3,4][1,2,4]triazino[5,6-b]indoles,  22  (8): [10.1007/s00044-012-0342-1]

Source

Source(1):

• Scientific Literature