ID: ALA137712

Max Phase: Preclinical

Molecular Formula: C18H21N5O

Molecular Weight: 323.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2CC(C)(C)N=C12

Standard InChI:  InChI=1S/C18H21N5O/c1-18(2)11-23-15-14(16(24)21(3)17(23)19-18)13(22(4)20-15)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3

Standard InChI Key:  XZXFCSVKXLUIFK-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: 323.40

Molecular Weight (Monoisotopic): 323.1746

AlogP: 2.05

#Rotatable Bonds: 2

Polar Surface Area: 53.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.33

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.35

References

1. Xia Y, Chackalamannil S, Czarniecki M, Tsai H, Vaccaro H, Cleven R, Cook J, Fawzi A, Watkins R, Zhang H..  (1997)  Synthesis and evaluation of polycyclic pyrazolo[3,4-d]pyrimidines as PDE1 and PDE5 cGMP phosphodiesterase inhibitors.,  40  (26): [PMID:9435906] [10.1021/jm970495b]

Source

Source(1):

• Scientific Literature