SID14737565

ID: ALA1466362

Chembl Id: CHEMBL1466362

Cas Number: 689757-88-8

PubChem CID: 3292989

Max Phase: Preclinical

Molecular Formula: C22H22N4O2S

Molecular Weight: 406.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1

Standard InChI:  InChI=1S/C22H22N4O2S/c23-9-15-29-22-24-20-7-6-18(25-11-13-28-14-12-25)16-19(20)21(27)26(22)10-8-17-4-2-1-3-5-17/h1-7,16H,8,10-15H2

Standard InChI Key:  QVKYORAMLMVMNW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1466362

   2-[(4-Keto-6-morpholino-3-phenethyl-quinazolin-2-yl)thio]acetonitrile

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

Calculated Properties

Molecular Weight: 406.51

Molecular Weight (Monoisotopic): 406.1463

AlogP: 3.09

#Rotatable Bonds: 6

Polar Surface Area: 71.15

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.70

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays