5-({[7-({[(7-{[(3-Carboxy-4-chlorophenyl)amino]sulfonyl}(2-naphthyl))amino]thioxomethyl}amino)(2-naphthyl)]sulfonyl}amino)-2-chlorobenzoic Acid

ID: ALA456110

Chembl Id: CHEMBL456110

PubChem CID: 25132193

Max Phase: Preclinical

Molecular Formula: C35H24Cl2N4O8S3

Molecular Weight: 795.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(NS(=O)(=O)c2ccc3ccc(NC(=S)Nc4ccc5ccc(S(=O)(=O)Nc6ccc(Cl)c(C(=O)O)c6)cc5c4)cc3c2)ccc1Cl

Standard InChI:  InChI=1S/C35H24Cl2N4O8S3/c36-31-11-7-25(17-29(31)33(42)43)40-51(46,47)27-9-3-19-1-5-23(13-21(19)15-27)38-35(50)39-24-6-2-20-4-10-28(16-22(20)14-24)52(48,49)41-26-8-12-32(37)30(18-26)34(44)45/h1-18,40-41H,(H,42,43)(H,44,45)(H2,38,39,50)

Standard InChI Key:  CXDWMVSOTUGFNZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA456110

   5-[[7-[[7-[(3-Carboxy-4-chlorophenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]-2-chlorobenzoic 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: 795.70

Molecular Weight (Monoisotopic): 794.0133

AlogP: 8.11

#Rotatable Bonds: 10

Polar Surface Area: 191.00

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 2.65

CX Basic pKa: ┄

CX LogP: 7.49

CX LogD: 0.27

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: -0.99

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

Source(1):

• Scientific Literature