5-(1,3-Benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine

ID: ALA3309995

Chembl Id: CHEMBL3309995

PubChem CID: 51036677

Max Phase: Preclinical

Molecular Formula: C17H14N6O2

Molecular Weight: 334.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc2c(c1)nc(Cc1ccc3c(c1)OCO3)n1nc(N)nc21

Standard InChI:  InChI=1S/C17H14N6O2/c18-10-2-3-11-12(7-10)20-15(23-16(11)21-17(19)22-23)6-9-1-4-13-14(5-9)25-8-24-13/h1-5,7H,6,8,18H2,(H2,19,22)

Standard InChI Key:  FGNQVZZMORDWIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3309995

   5-(1,3-Benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine

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: 334.34

Molecular Weight (Monoisotopic): 334.1178

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 113.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.49

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -0.98

References

1. Casale E, Amboldi N, Brasca MG, Caronni D, Colombo N, Dalvit C, Felder ER, Fogliatto G, Galvani A, Isacchi A, Polucci P, Riceputi L, Sola F, Visco C, Zuccotto F, Casuscelli F..  (2014)  Fragment-based hit discovery and structure-based optimization of aminotriazoloquinazolines as novel Hsp90 inhibitors.,  22  (15): [PMID:24980703] [10.1016/j.bmc.2014.05.056]

Source

Source(1):

• Scientific Literature