SID505924

ID: ALA2000311

Chembl Id: CHEMBL2000311

PubChem CID: 135409009

Max Phase: Preclinical

Molecular Formula: C12H11ClN4O3

Molecular Weight: 294.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccco2)n1

Standard InChI:  InChI=1S/C12H11ClN4O3/c1-6-5-8(18)15-12(14-6)16-17-9(10(19)11(17)13)7-3-2-4-20-7/h2-5,9,11H,1H3,(H2,14,15,16,18)

Standard InChI Key:  PRHJRFDYVPGIPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2000311

   ---

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: 294.70

Molecular Weight (Monoisotopic): 294.0520

AlogP: 1.60

#Rotatable Bonds: 3

Polar Surface Area: 91.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.16

CX Basic pKa: 7.79

CX LogP: 2.12

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: -0.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays