SID17414888

ID: ALA1588205

Chembl Id: CHEMBL1588205

PubChem CID: 1295868

Max Phase: Preclinical

Molecular Formula: C16H13Cl2NO4

Molecular Weight: 354.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)O)cc1Cl

Standard InChI:  InChI=1S/C16H13Cl2NO4/c1-2-23-14-11(17)7-9(8-12(14)18)15(20)19-13-6-4-3-5-10(13)16(21)22/h3-8H,2H2,1H3,(H,19,20)(H,21,22)

Standard InChI Key:  FHFFZQVWNMAMDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1588205

   2-[[(3,5-Dichloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid

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: 354.19

Molecular Weight (Monoisotopic): 353.0222

AlogP: 4.34

#Rotatable Bonds: 5

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: ┄

CX LogP: 4.78

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -1.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays