ID: ALA553729

Max Phase: Preclinical

Molecular Formula: C31H29ClN4O7

Molecular Weight: 568.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1-c1ccc(N)cc1.Cl

Standard InChI:  InChI=1S/C31H28N4O7.ClH/c1-38-23-15-18(16-24(39-2)29(23)40-3)26-22-12-13-25(42-17-20-7-5-6-14-33-20)34-27(22)30(36)35(28(26)31(37)41-4)21-10-8-19(32)9-11-21;/h5-16H,17,32H2,1-4H3;1H

Standard InChI Key:  XOIYPORDLDIDPY-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: 568.59

Molecular Weight (Monoisotopic): 568.1958

AlogP: 4.42

#Rotatable Bonds: 9

Polar Surface Area: 137.02

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.87

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -0.81

References

1. Ukita T, Nakamura Y, Kubo A, Yamamoto Y, Moritani Y, Saruta K, Higashijima T, Kotera J, Fujishige K, Takagi M, Kikkawa K, Omori K..  (2003)  1,7- and 2,7-naphthyridine derivatives as potent and highly specific PDE5 inhibitors.,  13  (14): [PMID:12824030] [10.1016/s0960-894x(03)00440-2]

Source

Source(1):

• Scientific Literature