ID: ALA96039

Max Phase: Preclinical

Molecular Formula: C28H34N2O7

Molecular Weight: 510.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(OCCCO)nc2cc1OCCO

Standard InChI:  InChI=1S/C28H34N2O7/c1-33-25-14-23-24(15-26(25)34-10-8-32)29-28(35-9-2-7-31)30-27(23)20-11-21(36-16-18-3-4-18)13-22(12-20)37-17-19-5-6-19/h11-15,18-19,31-32H,2-10,16-17H2,1H3

Standard InChI Key:  QKYCKCRBBBMXMF-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: 510.59

Molecular Weight (Monoisotopic): 510.2366

AlogP: 4.02

#Rotatable Bonds: 15

Polar Surface Area: 112.39

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: 2.85

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.25

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