3-(4-(Benzyloxy)phenyl)-N-(4-(trifluoromethyl)oxazol-2-yl)propanamide

ID: ALA4649188

Chembl Id: CHEMBL4649188

PubChem CID: 156020089

Max Phase: Preclinical

Molecular Formula: C20H17F3N2O3

Molecular Weight: 390.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(OCc2ccccc2)cc1)Nc1nc(C(F)(F)F)co1

Standard InChI:  InChI=1S/C20H17F3N2O3/c21-20(22,23)17-13-28-19(24-17)25-18(26)11-8-14-6-9-16(10-7-14)27-12-15-4-2-1-3-5-15/h1-7,9-10,13H,8,11-12H2,(H,24,25,26)

Standard InChI Key:  FAYKWAQYWCIDKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4649188

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 390.36

Molecular Weight (Monoisotopic): 390.1191

AlogP: 4.84

#Rotatable Bonds: 7

Polar Surface Area: 64.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.74

CX Basic pKa: ┄

CX LogP: 4.95

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.03

References

1. Hefke L, Hiesinger K, Zhu WF, Kramer JS, Proschak E..  (2020)  Computer-Aided Fragment Growing Strategies to Design Dual Inhibitors of Soluble Epoxide Hydrolase and LTA4 Hydrolase.,  11  (6): [PMID:32551007] [10.1021/acsmedchemlett.0c00102]

2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L..  (2022)  Fragment-to-Lead Medicinal Chemistry Publications in 2020.,  65  (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803]

Source

Source(1):

• Scientific Literature