ID: ALA135427

Max Phase: Preclinical

Molecular Formula: C18H21N5S

Molecular Weight: 339.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N2CCCCC2)n2nc(SCc3ccccc3)nc2n1

Standard InChI:  InChI=1S/C18H21N5S/c1-14-12-16(22-10-6-3-7-11-22)23-17(19-14)20-18(21-23)24-13-15-8-4-2-5-9-15/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3

Standard InChI Key:  UOCNWVDWRRUXRN-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: 339.47

Molecular Weight (Monoisotopic): 339.1518

AlogP: 3.72

#Rotatable Bonds: 4

Polar Surface Area: 46.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -2.15

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