2-(2-Amino-5-benzo[1,3]dioxol-5-ylmethyl-[1,2,4]triazolo[1,5-c]quinazolin-8-ylamino)-ethanol

ID: ALA3309998

Chembl Id: CHEMBL3309998

PubChem CID: 50938552

Max Phase: Preclinical

Molecular Formula: C19H18N6O3

Molecular Weight: 378.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1

Standard InChI:  InChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24)

Standard InChI Key:  QPVNTDBWWRFMIC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3309998

   2-{[2-Amino-5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-8-Yl]amino}ethanol

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: 378.39

Molecular Weight (Monoisotopic): 378.1440

AlogP: 1.58

#Rotatable Bonds: 5

Polar Surface Area: 119.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.57

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.13

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