4-(2-(N-(4-chlorobenzyl)-2,3,4,5,6-pentafluorophenylsulfonamido)-N-(3,5-di-tert-butylbenzyl)acetamido)-2-hydroxybenzoic acid

ID: ALA3358611

Chembl Id: CHEMBL3358611

PubChem CID: 102004285

Max Phase: Preclinical

Molecular Formula: C37H36ClF5N2O6S

Molecular Weight: 767.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc(C(C)(C)C)c1

Standard InChI:  InChI=1S/C37H36ClF5N2O6S/c1-36(2,3)22-13-21(14-23(15-22)37(4,5)6)18-45(25-11-12-26(35(48)49)27(46)16-25)28(47)19-44(17-20-7-9-24(38)10-8-20)52(50,51)34-32(42)30(40)29(39)31(41)33(34)43/h7-16,46H,17-19H2,1-6H3,(H,48,49)

Standard InChI Key:  AMYVQFXKGYPZLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3358611

   4-[[2-[(4-Chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]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: 767.21

Molecular Weight (Monoisotopic): 766.1903

AlogP: 8.46

#Rotatable Bonds: 10

Polar Surface Area: 115.22

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.85

CX Basic pKa:

CX LogP: 9.66

CX LogD: 6.17

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.10

Np Likeness Score: -1.11

References

1. Cumaraswamy AA, Lewis AM, Geletu M, Todic A, Diaz DB, Cheng XR, Brown CE, Laister RC, Muench D, Kerman K, Grimes HL, Minden MD, Gunning PT..  (2014)  Nanomolar-Potency Small Molecule Inhibitor of STAT5 Protein.,  5  (11): [PMID:25419444] [10.1021/ml500165r]

Source

Source(1):

• Scientific Literature