5-(1,3-Benzodioxol-5-ylmethyl)-10-fluoro-8-(4-methylpiperazin-1-yl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine

ID: ALA3310151

Chembl Id: CHEMBL3310151

PubChem CID: 51037948

Max Phase: Preclinical

Molecular Formula: C22H22FN7O2

Molecular Weight: 435.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1

Standard InChI:  InChI=1S/C22H22FN7O2/c1-28-4-6-29(7-5-28)14-10-15(23)20-16(11-14)25-19(30-21(20)26-22(24)27-30)9-13-2-3-17-18(8-13)32-12-31-17/h2-3,8,10-11H,4-7,9,12H2,1H3,(H2,24,27)

Standard InChI Key:  QUYGYUVUHYMMRW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3310151

   5-Benzo[1,3]dioxol-5-ylmethyl-10-fluoro-8-(4-methyl-piperazin-1-yl)-[1,2,4]triazolo[1,5-c]quinazolin-2-ylamine

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: 435.46

Molecular Weight (Monoisotopic): 435.1819

AlogP: 2.07

#Rotatable Bonds: 3

Polar Surface Area: 94.04

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.61

CX LogP: 2.87

CX LogD: 2.45

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.23

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