1-(6,7-Bis(2-methoxyethoxy)quinazolin-4-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine

ID: ALA3764300

Chembl Id: CHEMBL3764300

PubChem CID: 127038233

Max Phase: Preclinical

Molecular Formula: C21H23N7O4

Molecular Weight: 437.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCOC

Standard InChI:  InChI=1S/C21H23N7O4/c1-29-7-9-31-17-11-14-16(12-18(17)32-10-8-30-2)24-13-25-20(14)28-21(22)26-19(27-28)15-5-3-4-6-23-15/h3-6,11-13H,7-10H2,1-2H3,(H2,22,26,27)

Standard InChI Key:  PBIMPTFJHKSFEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764300

   ---

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: 437.46

Molecular Weight (Monoisotopic): 437.1812

AlogP: 1.91

#Rotatable Bonds: 10

Polar Surface Area: 132.32

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.33

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.20

References

1. Min J, Guo K, Suryadevara PK, Zhu F, Holbrook G, Chen Y, Feau C, Young BM, Lemoff A, Connelly MC, Kastan MB, Guy RK..  (2016)  Optimization of a Novel Series of Ataxia-Telangiectasia Mutated Kinase Inhibitors as Potential Radiosensitizing Agents.,  59  (2): [PMID:26632965] [10.1021/acs.jmedchem.5b01092]

Source

Source(1):

• Scientific Literature