(S)-N-(1-oxo-1-(phenethylamino)-5-(piperidin-1-yl)pentan-2-yl)biphenyl-2-carboxamide

ID: ALA4778746

PubChem CID: 72194631

Max Phase: Preclinical

Molecular Formula: C31H37N3O2

Molecular Weight: 483.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](CCCN1CCCCC1)C(=O)NCCc1ccccc1)c1ccccc1-c1ccccc1

Standard InChI:  InChI=1S/C31H37N3O2/c35-30(28-18-9-8-17-27(28)26-15-6-2-7-16-26)33-29(19-12-24-34-22-10-3-11-23-34)31(36)32-21-20-25-13-4-1-5-14-25/h1-2,4-9,13-18,29H,3,10-12,19-24H2,(H,32,36)(H,33,35)/t29-/m0/s1

Standard InChI Key:  KBVAAQNGTAUNPZ-LJAQVGFWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778746

   N-[(2S)-1-oxo-1-(2-phenylethylamino)-5-piperidin-1-ylpentan-2-yl]-2-phenylbenzamide

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: 483.66

Molecular Weight (Monoisotopic): 483.2886

AlogP: 5.08

#Rotatable Bonds: 11

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.94

CX LogP: 5.26

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -0.75

References

1. Nguyen T,Marusich J,Li JX,Zhang Y.  (2020)  Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development.,  63  (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643]

Source

Source(1):

• Scientific Literature