(2S)-N-[(R)-([(Furan-2-yl)methyl]carbamoyl)((4-[(2-methylpentyl)oxy]phenyl))methyl]-2-phenylpropanamide

ID: ALA4776570

PubChem CID: 162643661

Max Phase: Preclinical

Molecular Formula: C28H34N2O4

Molecular Weight: 462.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2ccco2)cc1

Standard InChI:  InChI=1S/C28H34N2O4/c1-4-9-20(2)19-34-24-15-13-23(14-16-24)26(28(32)29-18-25-12-8-17-33-25)30-27(31)21(3)22-10-6-5-7-11-22/h5-8,10-17,20-21,26H,4,9,18-19H2,1-3H3,(H,29,32)(H,30,31)/t20?,21-,26+/m0/s1

Standard InChI Key:  IVKXCWNFJTWBAZ-VEUOEQISSA-N

Molfile:  

 
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   27.6471  -20.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 34 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776570

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.59

Molecular Weight (Monoisotopic): 462.2519

AlogP: 5.37

#Rotatable Bonds: 12

Polar Surface Area: 80.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.79

CX Basic pKa: ┄

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.84

References

1. Rahman MT,Decker AM,Langston TL,Mathews KM,Laudermilk L,Maitra R,Ma W,Darcq E,Kieffer BL,Jin C.  (2020)  Design, Synthesis, and Structure-Activity Relationship Studies of (4-Alkoxyphenyl)glycinamides and Bioisosteric 1,3,4-Oxadiazoles as GPR88 Agonists.,  63  (23): [PMID:33205975] [10.1021/acs.jmedchem.0c01581]

Source

Source(1):

• Scientific Literature