SID17409007

ID: ALA3195142

Chembl Id: CHEMBL3195142

PubChem CID: 135510991

Max Phase: Preclinical

Molecular Formula: C17H13Cl2N5O5

Molecular Weight: 438.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2O)o1

Standard InChI:  InChI=1S/C17H13Cl2N5O5/c1-9-15(19)16(24(27)28)22-23(9)8-12-3-5-14(29-12)17(26)21-20-7-10-6-11(18)2-4-13(10)25/h2-7,25H,8H2,1H3,(H,21,26)/b20-7-

Standard InChI Key:  JQZACSJTVRZTBZ-SCDVKCJHSA-N

Alternative Forms

1. Parent:

   

   ALA3195142

   ---

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: 438.23

Molecular Weight (Monoisotopic): 437.0294

AlogP: 3.52

#Rotatable Bonds: 6

Polar Surface Area: 135.79

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.20

CX Basic pKa:

CX LogP: 3.73

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -2.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays