ID: ALA135865

Max Phase: Preclinical

Molecular Formula: C17H21N5O2S

Molecular Weight: 359.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N(CCO)CCO)n2nc(SCc3ccccc3)nc2n1

Standard InChI:  InChI=1S/C17H21N5O2S/c1-13-11-15(21(7-9-23)8-10-24)22-16(18-13)19-17(20-22)25-12-14-5-3-2-4-6-14/h2-6,11,23-24H,7-10,12H2,1H3

Standard InChI Key:  RCTJBMWGBNZMRS-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: 359.46

Molecular Weight (Monoisotopic): 359.1416

AlogP: 1.52

#Rotatable Bonds: 8

Polar Surface Area: 86.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.80

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