2-(3,4-Dichloro-N-(1-(2',4'-dichloro-[1,1'-biphenyl]-3-yl)cyclobutyl)phenylsulfonamido)acetic acid

ID: ALA3764093

Chembl Id: CHEMBL3764093

PubChem CID: 53373473

Max Phase: Preclinical

Molecular Formula: C24H19Cl4NO4S

Molecular Weight: 559.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CN(C1(c2cccc(-c3ccc(Cl)cc3Cl)c2)CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C24H19Cl4NO4S/c25-17-5-7-19(21(27)12-17)15-3-1-4-16(11-15)24(9-2-10-24)29(14-23(30)31)34(32,33)18-6-8-20(26)22(28)13-18/h1,3-8,11-13H,2,9-10,14H2,(H,30,31)

Standard InChI Key:  CPFGGRNVBDOVRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764093

   2-[[1-[3-(2,4-Dichlorophenyl)phenyl]cyclobutyl]-(3,4-dichlorophenyl)sulfonylamino]acetic 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: 559.30

Molecular Weight (Monoisotopic): 556.9789

AlogP: 7.12

#Rotatable Bonds: 7

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.47

CX Basic pKa: ┄

CX LogP: 7.13

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.88

References

1. Chupak LS, Zheng X, Hu S, Huang Y, Ding M, Lewis MA, Westphal RS, Blat Y, McClure A, Gentles RG..  (2016)  Structure activity relationship studies on chemically non-reactive glycine sulfonamide inhibitors of diacylglycerol lipase.,  24  (7): [PMID:26917221] [10.1016/j.bmc.2016.02.006]

Source

Source(1):

• Scientific Literature