5-{[(7-{2-Amino-1-aza-2-[(7-{[(3-carboxy-4-chlorophenyl)amino]-sulfonyl}(2-naphthyl))amino]vinyl}(2-naphthyl))sulfonyl]amino}-2-chlorobenzoic Acid

ID: ALA502968

Chembl Id: CHEMBL502968

PubChem CID: 25132545

Max Phase: Preclinical

Molecular Formula: C35H25Cl2N5O8S2

Molecular Weight: 778.65

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2c1

Standard InChI:  InChI=1S/C35H25Cl2N5O8S2/c36-31-11-7-25(17-29(31)33(43)44)41-51(47,48)27-9-3-19-1-5-23(13-21(19)15-27)39-35(38)40-24-6-2-20-4-10-28(16-22(20)14-24)52(49,50)42-26-8-12-32(37)30(18-26)34(45)46/h1-18,41-42H,(H,43,44)(H,45,46)(H3,38,39,40)

Standard InChI Key:  KVVUGKNHDAQCOL-UHFFFAOYSA-N

Associated Targets(non-human)

Insr Insulin receptor (70 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: 778.65Molecular Weight (Monoisotopic): 777.0522AlogP: 7.76#Rotatable Bonds: 10
Polar Surface Area: 214.85Molecular Species: ACIDHBA: 7HBD: 7
#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 7#RO5 Violations (Lipinski): 4
CX Acidic pKa: 2.56CX Basic pKa: 3.61CX LogP: 5.49CX LogD: -0.61
Aromatic Rings: 6Heavy Atoms: 52QED Weighted: 0.05Np Likeness Score: -0.72

References

1. Lum RT, Cheng M, Cristobal CP, Goldfine ID, Evans JL, Keck JG, Macsata RW, Manchem VP, Matsumoto Y, Park SJ, Rao SS, Robinson L, Shi S, Spevak WR, Schow SR..  (2008)  Design, synthesis, and structure-activity relationships of novel insulin receptor tyrosine kinase activators.,  51  (19): [PMID:18788731] [10.1021/jm800600v]

Source