Isopropyl (3-((4-(5-Amino-3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl)oxy)propyl)carbamate

ID: ALA3764768

Chembl Id: CHEMBL3764768

PubChem CID: 127025923

Max Phase: Preclinical

Molecular Formula: C23H26N8O4

Molecular Weight: 478.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OC(C)C

Standard InChI:  InChI=1S/C23H26N8O4/c1-14(2)35-23(32)26-9-6-10-34-19-11-15-17(12-18(19)33-3)27-13-28-21(15)31-22(24)29-20(30-31)16-7-4-5-8-25-16/h4-5,7-8,11-14H,6,9-10H2,1-3H3,(H,26,32)(H2,24,29,30)

Standard InChI Key:  IJHWUYUPCVHLDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764768

   ---

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: 478.51

Molecular Weight (Monoisotopic): 478.2077

AlogP: 2.77

#Rotatable Bonds: 9

Polar Surface Area: 152.19

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.36

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.22

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