SID49648347

ID: ALA1393813

Chembl Id: CHEMBL1393813

PubChem CID: 3714790

Max Phase: Preclinical

Molecular Formula: C17H18N4

Molecular Weight: 278.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)Nc1nc(-c2ccccn2)nc2ccccc12

Standard InChI:  InChI=1S/C17H18N4/c1-3-12(2)19-16-13-8-4-5-9-14(13)20-17(21-16)15-10-6-7-11-18-15/h4-12H,3H2,1-2H3,(H,19,20,21)

Standard InChI Key:  UKHAMZBIMNTOHU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1393813

   N-butan-2-yl-2-pyridin-2-ylquinazolin-4-amine

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: 278.36

Molecular Weight (Monoisotopic): 278.1531

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 50.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.64

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays