ID: ALA25391

Max Phase: Preclinical

Molecular Formula: C18H16N4O2

Molecular Weight: 320.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1ccccc1-c1nc(O)c2cc3[nH]cnc3cc2n1

Standard InChI:  InChI=1S/C18H16N4O2/c1-2-7-24-16-6-4-3-5-11(16)17-21-13-9-15-14(19-10-20-15)8-12(13)18(23)22-17/h3-6,8-10H,2,7H2,1H3,(H,19,20)(H,21,22,23)

Standard InChI Key:  NMWJDNXABGLWBW-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: 320.35

Molecular Weight (Monoisotopic): 320.1273

AlogP: 3.67

#Rotatable Bonds: 4

Polar Surface Area: 83.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.72

CX Basic pKa: 5.14

CX LogP: 4.08

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -1.13

References

1. Rotella DP, Sun Z, Zhu Y, Krupinski J, Pongrac R, Seliger L, Normandin D, Macor JE..  (2000)  N-3-substituted imidazoquinazolinones: potent and selective PDE5 inhibitors as potential agents for treatment of erectile dysfunction.,  43  (7): [PMID:10753463] [10.1021/jm000081+]

Source

Source(1):

• Scientific Literature