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

ID: ALA5204827

PubChem CID: 168296691

Max Phase: Preclinical

Molecular Formula: C25H29N5O3

Molecular Weight: 447.54

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H29N5O3/c1-17(19-8-3-2-4-9-19)25(32)27-22(14-30-15-23(24(26)31)28-29-30)20-10-12-21(13-11-20)33-16-18-6-5-7-18/h2-4,8-13,15,17-18,22H,5-7,14,16H2,1H3,(H2,26,31)(H,27,32)/t17-,22-/m0/s1

Standard InChI Key:  YLZYDCZLQQDIMX-JTSKRJEESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5204827

   ---

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: 447.54

Molecular Weight (Monoisotopic): 447.2270

AlogP: 3.22

#Rotatable Bonds: 10

Polar Surface Area: 112.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.48

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.23

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