ID: ALA97214

Max Phase: Preclinical

Molecular Formula: C27H32N2O6

Molecular Weight: 480.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1

Standard InChI:  InChI=1S/C27H32N2O6/c1-3-32-27-28-23-14-25(33-9-8-30)24(31-2)13-22(23)26(29-27)19-10-20(34-15-17-4-5-17)12-21(11-19)35-16-18-6-7-18/h10-14,17-18,30H,3-9,15-16H2,1-2H3

Standard InChI Key:  IERONGKSISNSFX-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: 480.56

Molecular Weight (Monoisotopic): 480.2260

AlogP: 4.65

#Rotatable Bonds: 13

Polar Surface Area: 92.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.85

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.42

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