(2S)-N-[(1R)-1-[4-(Cyclobutylmethoxy)phenyl]-2-(4-ethoxy-1H-1,2,3-triazol-1-yl)ethyl]-2-phenylpropanamide

ID: ALA5205098

PubChem CID: 168294517

Max Phase: Preclinical

Molecular Formula: C26H32N4O3

Molecular Weight: 448.57

Names and Identifiers

Canonical SMILES:  CCOc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1

Standard InChI:  InChI=1S/C26H32N4O3/c1-3-32-25-17-30(29-28-25)16-24(27-26(31)19(2)21-10-5-4-6-11-21)22-12-14-23(15-13-22)33-18-20-8-7-9-20/h4-6,10-15,17,19-20,24H,3,7-9,16,18H2,1-2H3,(H,27,31)/t19-,24-/m0/s1

Standard InChI Key:  QPGSHJJVSZCMRX-CYFREDJKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5205098

   ---

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: 448.57

Molecular Weight (Monoisotopic): 448.2474

AlogP: 4.52

#Rotatable Bonds: 11

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.99

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.13

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