N-(2-(2,6-dimethylpiperidin-1-yl)ethyl)-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

ID: ALA493866

Chembl Id: CHEMBL493866

Cas Number: 902908-25-2

PubChem CID: 6623104

Max Phase: Preclinical

Molecular Formula: C24H28N6

Molecular Weight: 400.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCCC(C)N1CCNc1nc2ccccc2c2nc(-c3ccccc3)nn12

Standard InChI:  InChI=1S/C24H28N6/c1-17-9-8-10-18(2)29(17)16-15-25-24-26-21-14-7-6-13-20(21)23-27-22(28-30(23)24)19-11-4-3-5-12-19/h3-7,11-14,17-18H,8-10,15-16H2,1-2H3,(H,25,26)

Standard InChI Key:  QDGKQVCGNWUIFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA493866

   N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-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: 400.53

Molecular Weight (Monoisotopic): 400.2375

AlogP: 4.62

#Rotatable Bonds: 5

Polar Surface Area: 58.35

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.21

CX LogP: 5.71

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.49

References

1. Ciustea M, Silverman JE, Druck Shudofsky AM, Ricciardi RP..  (2008)  Identification of non-nucleoside DNA synthesis inhibitors of vaccinia virus by high-throughput screening.,  51  (20): [PMID:18808105] [10.1021/jm800366g]

2.  (2015)  Therapeutic compounds for blocking DNA synthesis of POX viruses, 

Source

Source(2):

• Scientific Literature
• BindingDB Database