SID124398546

ID: ALA3561811

Chembl Id: CHEMBL3561811

PubChem CID: 53257187

Max Phase: Preclinical

Molecular Formula: C18H21N7S

Molecular Weight: 367.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4nncn4c3)CC2)c1

Standard InChI:  InChI=1S/C18H21N7S/c1-13-9-14(2)20-16(10-13)21-18(26)24-7-5-23(6-8-24)15-3-4-17-22-19-12-25(17)11-15/h3-4,9-12H,5-8H2,1-2H3,(H,20,21,26)

Standard InChI Key:  QLVQGGZQWPXPMI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3561811

   N-(4,6-dimethylpyridin-2-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperazine-1-carbothioamide

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

Calculated Properties

Molecular Weight: 367.48

Molecular Weight (Monoisotopic): 367.1579

AlogP: 2.26

#Rotatable Bonds: 2

Polar Surface Area: 61.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.49

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -2.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays