ID: ALA1684573

Max Phase: Preclinical

Molecular Formula: C28H36N4O4

Molecular Weight: 492.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1

Standard InChI:  InChI=1S/C28H36N4O4/c1-20(2)29-26(33)19-32-27(21-9-7-10-22(17-21)35-3)30-25-12-11-23(18-24(25)28(32)34)36-16-8-15-31-13-5-4-6-14-31/h7,9-12,17-18,20H,4-6,8,13-16,19H2,1-3H3,(H,29,33)

Standard InChI Key:  NQOZPTYIJQUKTJ-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: 492.62

Molecular Weight (Monoisotopic): 492.2737

AlogP: 3.85

#Rotatable Bonds: 10

Polar Surface Area: 85.69

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.15

CX LogP: 3.13

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.52

References

1. Napier SE, Letourneau JJ, Ansari N, Auld DS, Baker J, Best S, Campbell-Wan L, Chan JH, Craighead M, Desai H, Goan KA, Ho KK, Hulskotte EG, MacSweeney CP, Milne R, Morphy JR, Neagu I, Ohlmeyer MH, Peeters AW, Presland J, Riviello C, Ruigt GS, Thomson FJ, Zanetakos HA, Zhao J, Webb ML..  (2011)  Synthesis and SAR studies of novel 2-(4-oxo-2-aryl-quinazolin-3(4H)-yl)acetamide vasopressin V1b receptor antagonists.,  21  (6): [PMID:21353540] [10.1016/j.bmcl.2010.12.081]

Source

Source(1):

• Scientific Literature