ID: ALA97213

Max Phase: Preclinical

Molecular Formula: C28H32N2O6

Molecular Weight: 492.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)COc1cc2nc(C)nc(-c3cc(OCC4CC4)cc(OCC4CC4)c3)c2cc1OC

Standard InChI:  InChI=1S/C28H32N2O6/c1-4-33-27(31)16-36-26-13-24-23(12-25(26)32-3)28(30-17(2)29-24)20-9-21(34-14-18-5-6-18)11-22(10-20)35-15-19-7-8-19/h9-13,18-19H,4-8,14-16H2,1-3H3

Standard InChI Key:  RYADKLVXEBSPMG-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: 492.57

Molecular Weight (Monoisotopic): 492.2260

AlogP: 5.13

#Rotatable Bonds: 12

Polar Surface Area: 89.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.50

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -0.74

References

1. Charpiot B, Brun J, Donze I, Naef R, Stefani M, Mueller T..  (1998)  Quinazolines: combined type 3 and 4 phosphodiesterase inhibitors.,  8  (20): [PMID:9873643] [10.1016/s0960-894x(98)00508-3]

Source

Source(1):

• Scientific Literature