ID: ALA135701

Max Phase: Preclinical

Molecular Formula: C14H14N4S

Molecular Weight: 270.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)n2nc(SCc3ccccc3)nc2n1

Standard InChI:  InChI=1S/C14H14N4S/c1-10-8-11(2)18-13(15-10)16-14(17-18)19-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3

Standard InChI Key:  CVADWGBJCPOJPF-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 270.36

Molecular Weight (Monoisotopic): 270.0939

AlogP: 3.03

#Rotatable Bonds: 3

Polar Surface Area: 43.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -2.63

References

1. Novinson T, Springer RH, O'Brien DE, Scholten MB, Miller JP, Robins RK..  (1982)  2-(Alkylthio)-1,2,4-triazolo[1,5-a]pyrimidines as adenosine cyclic 3',5'-monophosphate phosphodiesterase inhibitors with potential as new cardiovascular agents.,  25  (4): [PMID:6279846] [10.1021/jm00346a017]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays