SID49646587

ID: ALA1526392

Chembl Id: CHEMBL1526392

PubChem CID: 24747591

Max Phase: Preclinical

Molecular Formula: C15H17N3O4

Molecular Weight: 213.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc3c(c(N)c2c1)CCN3C.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C13H15N3.C2H2O4/c1-8-3-4-11-10(7-8)12(14)9-5-6-16(2)13(9)15-11;3-1(4)2(5)6/h3-4,7H,5-6H2,1-2H3,(H2,14,15);(H,3,4)(H,5,6)

Standard InChI Key:  DIRZDMUFEWPNAD-UHFFFAOYSA-N

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: 213.28

Molecular Weight (Monoisotopic): 213.1266

AlogP: 2.12

#Rotatable Bonds: ┄

Polar Surface Area: 42.15

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.63

CX LogP: 2.56

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays