2-(N-(1-(3',5'-Dichlorobiphenyl-3-yl)cyclobutyl)-2,2-dimethylchroman-6-sulfonamido)acetic acid

ID: ALA3764017

Chembl Id: CHEMBL3764017

PubChem CID: 53354789

Max Phase: Preclinical

Molecular Formula: C29H29Cl2NO5S

Molecular Weight: 574.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)C3(c4cccc(-c5cc(Cl)cc(Cl)c5)c4)CCC3)ccc2O1

Standard InChI:  InChI=1S/C29H29Cl2NO5S/c1-28(2)12-9-20-16-25(7-8-26(20)37-28)38(35,36)32(18-27(33)34)29(10-4-11-29)22-6-3-5-19(13-22)21-14-23(30)17-24(31)15-21/h3,5-8,13-17H,4,9-12,18H2,1-2H3,(H,33,34)

Standard InChI Key:  LWYHAUSQQMAJRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3764017

   2-[[1-[3-(3,5-Dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]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: 574.53

Molecular Weight (Monoisotopic): 573.1143

AlogP: 6.92

#Rotatable Bonds: 7

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: 3.32

CX Basic pKa: ┄

CX LogP: 6.94

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -0.34

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