(2S)-N-[(1R)-2-(4-tert-Butyl-1H-1,2,3-triazol-1-yl)-1-[4-(cyclobutylmethoxy)phenyl]ethyl]-2-phenylpropanamide

ID: ALA5203098

PubChem CID: 168292918

Max Phase: Preclinical

Molecular Formula: C28H36N4O2

Molecular Weight: 460.62

Names and Identifiers

Canonical SMILES:  C[C@H](C(=O)N[C@@H](Cn1cc(C(C)(C)C)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C28H36N4O2/c1-20(22-11-6-5-7-12-22)27(33)29-25(17-32-18-26(30-31-32)28(2,3)4)23-13-15-24(16-14-23)34-19-21-9-8-10-21/h5-7,11-16,18,20-21,25H,8-10,17,19H2,1-4H3,(H,29,33)/t20-,25-/m0/s1

Standard InChI Key:  LMXKBJUHVWVPIC-CPJSRVTESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203098

   ---

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: 460.62

Molecular Weight (Monoisotopic): 460.2838

AlogP: 5.42

#Rotatable Bonds: 9

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.20

CX Basic pKa: 0.46

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.16

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