4-((3''-Carbamoyl-[1,1':4',1'']terphenyl-4-ylmethyl)-{2-[methyl-(toluene-4-sulfonyl)-amino]-acetyl}-amino)-2-hydroxy-benzoic acid

ID: ALA3218925

Chembl Id: CHEMBL3218925

PubChem CID: 68075819

Max Phase: Preclinical

Molecular Formula: C37H33N3O7S

Molecular Weight: 663.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C(N)=O)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1

Standard InChI:  InChI=1S/C37H33N3O7S/c1-24-6-17-32(18-7-24)48(46,47)39(2)23-35(42)40(31-16-19-33(37(44)45)34(41)21-31)22-25-8-10-26(11-9-25)27-12-14-28(15-13-27)29-4-3-5-30(20-29)36(38)43/h3-21,41H,22-23H2,1-2H3,(H2,38,43)(H,44,45)

Standard InChI Key:  UUJFOWYCMYYRSD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3218925

   4-[[4-[4-(3-Carbamoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic 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: 663.75

Molecular Weight (Monoisotopic): 663.2039

AlogP: 5.69

#Rotatable Bonds: 11

Polar Surface Area: 158.31

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.85

CX Basic pKa: ┄

CX LogP: 6.19

CX LogD: 2.70

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -1.19

References

1. Haftchenary S, Ball DP, Aubry I, Landry M, Shahani VM, Fletcher S, Page BDG, Jouk AO, Tremblay ML, Gunning PT.  (2013)  Identification of a potent salicylic acid-based inhibitor of tyrosine phosphatase PTP1B,  4  (6): [10.1039/C3MD00011G]

Source

Source(1):

• Scientific Literature