(1R,2S)-2-phenylcyclohexyl alpha-3-hydroxycarbonyl-2,4-di(2-bromophenyl)-cyclobutane-1-carboxylate

ID: ALA4283633

Chembl Id: CHEMBL4283633

PubChem CID: 145989925

Max Phase: Preclinical

Molecular Formula: C30H28Br2O4

Molecular Weight: 612.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H]1[C@H](c2ccccc2Br)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1Br

Standard InChI:  InChI=1S/C30H28Br2O4/c31-22-15-7-4-13-20(22)25-27(29(33)34)26(21-14-5-8-16-23(21)32)28(25)30(35)36-24-17-9-6-12-19(24)18-10-2-1-3-11-18/h1-5,7-8,10-11,13-16,19,24-28H,6,9,12,17H2,(H,33,34)/t19-,24+,25-,26-,27-,28-/m0/s1

Standard InChI Key:  LZAAEAPNMLXUHE-YEGVEROJSA-N

Alternative Forms

1. Parent:

   

   ALA4283633

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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: 612.36

Molecular Weight (Monoisotopic): 610.0354

AlogP: 7.68

#Rotatable Bonds: 6

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.18

CX Basic pKa:

CX LogP: 8.05

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: 0.37

References

1. Yan S, Elmes MW, Tong S, Hu K, Awwa M, Teng GYH, Jing Y, Freitag M, Gan Q, Clement T, Wei L, Sweeney JM, Joseph OM, Che J, Carbonetti GS, Wang L, Bogdan DM, Falcone J, Smietalo N, Zhou Y, Ralph B, Hsu HC, Li H, Rizzo RC, Deutsch DG, Kaczocha M, Ojima I..  (2018)  SAR studies on truxillic acid mono esters as a new class of antinociceptive agents targeting fatty acid binding proteins.,  154  [PMID:29803996] [10.1016/j.ejmech.2018.04.050]

Source

Source(1):

• Scientific Literature