ID: ALA1223814

Max Phase: Preclinical

Molecular Formula: C27H32N4O4

Molecular Weight: 476.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1

Standard InChI:  InChI=1S/C27H32N4O4/c32-25(28-18-20-7-8-20)19-31-26(21-5-2-1-3-6-21)29-24-10-9-22(17-23(24)27(31)33)35-14-4-11-30-12-15-34-16-13-30/h1-3,5-6,9-10,17,20H,4,7-8,11-16,18-19H2,(H,28,32)

Standard InChI Key:  VEDIIFYRKAULFT-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: 476.58

Molecular Weight (Monoisotopic): 476.2424

AlogP: 2.69

#Rotatable Bonds: 10

Polar Surface Area: 85.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.96

CX LogP: 2.23

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -1.64

References

1. Letourneau JJ, Riviello CM, Li H, Cole AG, Ho KK, Zanetakos HA, Desai H, Zhao J, Auld DS, Napier SE, Thomson FJ, Goan KA, Morphy JR, Ohlmeyer MH, Webb ML..  (2010)  Identification and optimization of novel 2-(4-oxo-2-aryl-quinazolin-3(4H)-yl)acetamide vasopressin V3 (V1b) receptor antagonists.,  20  (18): [PMID:20719508] [10.1016/j.bmcl.2010.07.118]

Source

Source(1):

• Scientific Literature