ID: ALA539357

Max Phase: Preclinical

Molecular Formula: C33H33ClN4O7

Molecular Weight: 596.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCCc3ccccn3)nc2c(=O)n1Cc1ccnc(C)c1.Cl

Standard InChI:  InChI=1S/C33H32N4O7.ClH/c1-20-16-21(11-14-34-20)19-37-30(33(39)43-5)28(22-17-25(40-2)31(42-4)26(18-22)41-3)24-9-10-27(36-29(24)32(37)38)44-15-12-23-8-6-7-13-35-23;/h6-11,13-14,16-18H,12,15,19H2,1-5H3;1H

Standard InChI Key:  UFWBSYCNSBCHQV-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: 596.64

Molecular Weight (Monoisotopic): 596.2271

AlogP: 4.64

#Rotatable Bonds: 11

Polar Surface Area: 123.89

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.85

CX LogP: 3.58

CX LogD: 3.57

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -0.79

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