ID: ALA543197

Max Phase: Preclinical

Molecular Formula: C16H20ClN5S

Molecular Weight: 313.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNc1cc(C)nc2nc(SCc3ccccc3)nn12.Cl

Standard InChI:  InChI=1S/C16H19N5S.ClH/c1-3-9-17-14-10-12(2)18-15-19-16(20-21(14)15)22-11-13-7-5-4-6-8-13;/h4-8,10,17H,3,9,11H2,1-2H3;1H

Standard InChI Key:  NYRUCFVVDDJXIB-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: 313.43

Molecular Weight (Monoisotopic): 313.1361

AlogP: 3.55

#Rotatable Bonds: 6

Polar Surface Area: 55.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -2.39

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]

Source

Source(1):

• Scientific Literature