ID: ALA1202833

Max Phase: Preclinical

Molecular Formula: C32H32ClN5O6

Molecular Weight: 581.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(NCc3ccccn3)nc2c(=O)n1Cc1ccnc(C)c1.Cl

Standard InChI:  InChI=1S/C32H31N5O6.ClH/c1-19-14-20(11-13-33-19)18-37-29(32(39)43-5)27(21-15-24(40-2)30(42-4)25(16-21)41-3)23-9-10-26(36-28(23)31(37)38)35-17-22-8-6-7-12-34-22;/h6-16H,17-18H2,1-5H3,(H,35,36);1H

Standard InChI Key:  BMPBVARHWQIZQY-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: 581.63

Molecular Weight (Monoisotopic): 581.2274

AlogP: 4.63

#Rotatable Bonds: 10

Polar Surface Area: 126.69

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.72

CX LogP: 2.98

CX LogD: 2.97

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -0.88

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