ID: ALA431806

Max Phase: Preclinical

Molecular Formula: C39H44N2O7

Molecular Weight: 652.79

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C39H44N2O7/c1-43-36-18-34-35(19-37(36)44-11-10-42)40-39(29-14-32(47-22-26-6-7-26)17-33(15-29)48-23-27-8-9-27)41-38(34)28-12-30(45-20-24-2-3-24)16-31(13-28)46-21-25-4-5-25/h12-19,24-27,42H,2-11,20-23H2,1H3

Standard InChI Key:  JSKVJOHFPHMSJD-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: 652.79

Molecular Weight (Monoisotopic): 652.3149

AlogP: 7.50

#Rotatable Bonds: 18

Polar Surface Area: 101.39

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.37

CX LogP: 6.98

CX LogD: 6.98

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.36

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