SID26665472

ID: ALA1518085

Chembl Id: CHEMBL1518085

Cas Number: 586984-06-7

PubChem CID: 937982

Max Phase: Preclinical

Molecular Formula: C21H18N4

Molecular Weight: 326.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCNc2nc(-c3ccccn3)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C21H18N4/c1-2-8-16(9-3-1)13-15-23-20-17-10-4-5-11-18(17)24-21(25-20)19-12-6-7-14-22-19/h1-12,14H,13,15H2,(H,23,24,25)

Standard InChI Key:  FIBATSPGNRZQTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1518085

   Phenethyl-(2-pyridin-2-yl-quinazolin-4-yl)-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: 326.40

Molecular Weight (Monoisotopic): 326.1531

AlogP: 4.35

#Rotatable Bonds: 5

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: 3.66

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.38

References

1. PubChem BioAssay data set, 

2. Zhang F, Bhat S, Gabelli SB, Chen X, Miller MS, Nacev BA, Cheng YL, Meyers DJ, Tenney K, Shim JS, Crews P, Amzel LM, Ma D, Liu JO..  (2013)  Pyridinylquinazolines selectively inhibit human methionine aminopeptidase-1 in cells.,  56  (10): [PMID:23634668] [10.1021/jm400227z]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays