benzyl 4-((trans-4-(3-(4-(trifluoromethoxy)phenyl)ureido)cyclohexyl)oxy)benzoate

ID: ALA4215208

Chembl Id: CHEMBL4215208

PubChem CID: 130431481

Max Phase: Preclinical

Molecular Formula: C28H27F3N2O5

Molecular Weight: 528.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)OCc3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C28H27F3N2O5/c29-28(30,31)38-25-16-10-22(11-17-25)33-27(35)32-21-8-14-24(15-9-21)37-23-12-6-20(7-13-23)26(34)36-18-19-4-2-1-3-5-19/h1-7,10-13,16-17,21,24H,8-9,14-15,18H2,(H2,32,33,35)/t21-,24-

Standard InChI Key:  IEOQZCMTPHDRLT-SAIGFBBZSA-N

Alternative Forms

1. Parent:

   

   ALA4215208

   ---

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: 528.53

Molecular Weight (Monoisotopic): 528.1872

AlogP: 6.45

#Rotatable Bonds: 8

Polar Surface Area: 85.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.90

CX Basic pKa: ┄

CX LogP: 7.01

CX LogD: 7.01

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -0.91

References

1. Kodani SD, Bhakta S, Hwang SH, Pakhomova S, Newcomer ME, Morisseau C, Hammock BD..  (2018)  Identification and optimization of soluble epoxide hydrolase inhibitors with dual potency towards fatty acid amide hydrolase.,  28  (4): [PMID:29366648] [10.1016/j.bmcl.2018.01.003]

Source

Source(1):

• Scientific Literature