SID49646769

ID: ALA1408828

Chembl Id: CHEMBL1408828

Cas Number: 330982-04-2

PubChem CID: 915456

Max Phase: Preclinical

Molecular Formula: C21H17N3O

Molecular Weight: 327.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1

Standard InChI:  InChI=1S/C21H17N3O/c25-19-13-7-5-11-17(19)21-23-18-12-6-4-10-16(18)20(24-21)22-14-15-8-2-1-3-9-15/h1-13,25H,14H2,(H,22,23,24)

Standard InChI Key:  CYYDOMYWIALWEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1408828

   (6E)-6-[4-(benzylamino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

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: 327.39

Molecular Weight (Monoisotopic): 327.1372

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 58.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.33

CX Basic pKa: 4.31

CX LogP: 5.42

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -0.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays