(2S)-N-[(1S)-2-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-{4-[(2-methylpentyl)oxy]phenyl}ethyl]-2-phenylpropanamide

ID: ALA5202571

PubChem CID: 168292704

Max Phase: Preclinical

Molecular Formula: C26H33N3O3

Molecular Weight: 435.57

Names and Identifiers

Canonical SMILES:  CCCC(C)COc1ccc([C@H](Cc2nc(C)no2)NC(=O)[C@@H](C)c2ccccc2)cc1

Standard InChI:  InChI=1S/C26H33N3O3/c1-5-9-18(2)17-31-23-14-12-22(13-15-23)24(16-25-27-20(4)29-32-25)28-26(30)19(3)21-10-7-6-8-11-21/h6-8,10-15,18-19,24H,5,9,16-17H2,1-4H3,(H,28,30)/t18?,19-,24-/m0/s1

Standard InChI Key:  FIYQTETWNXSHTR-GRZKKUKKSA-N

Molfile:  

 
     RDKit          2D

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   33.8271   -2.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5202571

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 435.57

Molecular Weight (Monoisotopic): 435.2522

AlogP: 5.40

#Rotatable Bonds: 11

Polar Surface Area: 77.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.24

CX Basic pKa: ┄

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.01

References

1. Rahman MT, Decker AM, Laudermilk L, Maitra R, Ma W, Ben Hamida S, Darcq E, Kieffer BL, Jin C..  (2021)  Evaluation of Amide Bioisosteres Leading to 1,2,3-Triazole Containing Compounds as GPR88 Agonists: Design, Synthesis, and Structure-Activity Relationship Studies.,  64  (16.0): [PMID:34387471] [10.1021/acs.jmedchem.1c01075]

Source

Source(1):

• Scientific Literature