ID: ALA536801

Max Phase: Preclinical

Molecular Formula: C32H27ClN4O5

Molecular Weight: 546.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5ccccn5)c5ccccc5c4=O)c3)c2cc1OC.Cl

Standard InChI:  InChI=1S/C32H26N4O5.ClH/c1-40-27-14-20-13-21(17-37)25(18-38)30(24(20)16-28(27)41-2)19-10-12-34-29(15-19)36-32(39)23-8-4-3-7-22(23)31(35-36)26-9-5-6-11-33-26;/h3-16,37-38H,17-18H2,1-2H3;1H

Standard InChI Key:  OTWPJTMCVJMUIH-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: 546.58

Molecular Weight (Monoisotopic): 546.1903

AlogP: 4.66

#Rotatable Bonds: 7

Polar Surface Area: 119.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.32

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -0.35

References

1. Ukita T, Sugahara M, Terakawa Y, Kuroda T, Wada K, Nakata A, Ohmachi Y, Kikkawa H, Ikezawa K, Naito K..  (1999)  Novel, potent, and selective phosphodiesterase-4 inhibitors as antiasthmatic agents: synthesis and biological activities of a series of 1-pyridylnaphthalene derivatives.,  42  (6): [PMID:10090791] [10.1021/jm980314l]

Source

Source(1):

• Scientific Literature