2-(2-(2,6-dichloro-3-methylphenylamino)phenyl)acetic acid

ID: ALA541236

Chembl Id: CHEMBL541236

Cas Number: 15307-71-8

PubChem CID: 14762946

Max Phase: Preclinical

Molecular Formula: C15H13Cl2NO2

Molecular Weight: 310.18

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl

Standard InChI:  InChI=1S/C15H13Cl2NO2/c1-9-6-7-11(16)15(14(9)17)18-12-5-3-2-4-10(12)8-13(19)20/h2-7,18H,8H2,1H3,(H,19,20)

Standard InChI Key:  GZRAEWKMFPWXNW-UHFFFAOYSA-N

Associated Targets(Human)

CXCL8 Tchem Interleukin-8 (642 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

L1.2 (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 310.18Molecular Weight (Monoisotopic): 309.0323AlogP: 4.67#Rotatable Bonds: 4
Polar Surface Area: 49.33Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 4.13CX Basic pKa: CX LogP: 4.77CX LogD: 1.69
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.86Np Likeness Score: -0.93

References

1. Sablone MR, Cesta MC, Moriconi A, Aramini A, Bizzarri C, Di Giacinto C, Di Bitondo R, Gloaguen I, Aschi M, Crucianelli M, Bertini R, Allegretti M..  (2009)  Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors.,  19  (15): [PMID:19560921] [10.1016/j.bmcl.2009.06.027]

Source