2-Amino-5-benzo[1,3]dioxol-5-ylmethyl-[1,2,4]triazolo[1,5-c]quinazolin-8-ylamino-propan-1-ol

ID: ALA3309997

Chembl Id: CHEMBL3309997

PubChem CID: 118706214

Max Phase: Preclinical

Molecular Formula: C19H17N5O3

Molecular Weight: 363.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21

Standard InChI:  InChI=1S/C19H17N5O3/c25-7-1-6-20-13-3-4-14-15(9-13)23-18(24-19(14)21-10-22-24)12-2-5-16-17(8-12)27-11-26-16/h2-5,8-10,20,25H,1,6-7,11H2

Standard InChI Key:  GIAVVFIPFBOBRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3309997

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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: 363.38

Molecular Weight (Monoisotopic): 363.1331

AlogP: 2.47

#Rotatable Bonds: 5

Polar Surface Area: 93.80

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.97

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.00

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