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

ID: ALA3764876

Chembl Id: CHEMBL3764876

PubChem CID: 127039880

Max Phase: Preclinical

Molecular Formula: C21H15Cl2F2NO5S

Molecular Weight: 502.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CN(c1cccc(-c2cccc(Cl)c2Cl)c1)S(=O)(=O)c1ccc(OC(F)F)cc1

Standard InChI:  InChI=1S/C21H15Cl2F2NO5S/c22-18-6-2-5-17(20(18)23)13-3-1-4-14(11-13)26(12-19(27)28)32(29,30)16-9-7-15(8-10-16)31-21(24)25/h1-11,21H,12H2,(H,27,28)

Standard InChI Key:  VHRMEONQZIUMOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764876

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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: 502.32

Molecular Weight (Monoisotopic): 501.0016

AlogP: 5.54

#Rotatable Bonds: 8

Polar Surface Area: 83.91

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.30

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.62

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