1-[(2R)-2-[4-(Cyclobutylmethoxy)phenyl]-2-[(2S)-2-phenylpropanamido]ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

ID: ALA5203114

PubChem CID: 168293070

Max Phase: Preclinical

Molecular Formula: C26H31N5O3

Molecular Weight: 461.57

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1

Standard InChI:  InChI=1S/C26H31N5O3/c1-18(20-9-4-3-5-10-20)25(32)28-23(15-31-16-24(29-30-31)26(33)27-2)21-11-13-22(14-12-21)34-17-19-7-6-8-19/h3-5,9-14,16,18-19,23H,6-8,15,17H2,1-2H3,(H,27,33)(H,28,32)/t18-,23-/m0/s1

Standard InChI Key:  HGIJHYOQHFUWJH-MBSDFSHPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203114

   ---

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: 461.57

Molecular Weight (Monoisotopic): 461.2427

AlogP: 3.48

#Rotatable Bonds: 10

Polar Surface Area: 98.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.60

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.28

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