2-Fluoro-N-((S)-1-oxo-1-(((S,E)-6-oxo-1-phenylhept-4-en-3-yl)-amino)-3-phenylpropan-2-yl)benzamide

ID: ALA4515298

PubChem CID: 155539986

Max Phase: Preclinical

Molecular Formula: C29H29FN2O3

Molecular Weight: 472.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1F

Standard InChI:  InChI=1S/C29H29FN2O3/c1-21(33)16-18-24(19-17-22-10-4-2-5-11-22)31-29(35)27(20-23-12-6-3-7-13-23)32-28(34)25-14-8-9-15-26(25)30/h2-16,18,24,27H,17,19-20H2,1H3,(H,31,35)(H,32,34)/b18-16+/t24-,27+/m1/s1

Standard InChI Key:  XCKNSWOHPHOJLR-ZUQXLSGHSA-N

Molfile:  

 
     RDKit          2D

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  9 20  1  1
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 30 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4515298

   ---

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: 472.56

Molecular Weight (Monoisotopic): 472.2162

AlogP: 4.43

#Rotatable Bonds: 11

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.26

CX Basic pKa: ┄

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -0.22

References

1. Ettari R, Previti S, Maiorana S, Amendola G, Wagner A, Cosconati S, Schirmeister T, Hellmich UA, Zappalà M..  (2019)  Optimization Strategy of Novel Peptide-Based Michael Acceptors for the Treatment of Human African Trypanosomiasis.,  62  (23): [PMID:31714776] [10.1021/acs.jmedchem.9b00908]

Source

Source(1):

• Scientific Literature