Benzyl ((S)-1-Oxo-3-phenyl-1-(((S,E)-5-phenyl-1-(pyrimidin-2-yl)pent-1-en-3-yl)amino)propan-2-yl)carbamate

ID: ALA4524680

PubChem CID: 155538690

Max Phase: Preclinical

Molecular Formula: C32H32N4O3

Molecular Weight: 520.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)CCc1ccccc1)OCc1ccccc1

Standard InChI:  InChI=1S/C32H32N4O3/c37-31(35-28(18-17-25-11-4-1-5-12-25)19-20-30-33-21-10-22-34-30)29(23-26-13-6-2-7-14-26)36-32(38)39-24-27-15-8-3-9-16-27/h1-16,19-22,28-29H,17-18,23-24H2,(H,35,37)(H,36,38)/b20-19+/t28-,29-/m0/s1

Standard InChI Key:  GXOCDWNIEOAISL-IGFRKTAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524680

   ---

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: 520.63

Molecular Weight (Monoisotopic): 520.2474

AlogP: 5.15

#Rotatable Bonds: 12

Polar Surface Area: 93.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.29

CX Basic pKa: 1.89

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -0.16

References

1. Chenna BC, Li L, Mellott DM, Zhai X, Siqueira-Neto JL, Calvet Alvarez C, Bernatchez JA, Desormeaux E, Alvarez Hernandez E, Gomez J, McKerrow JH, Cruz-Reyes J, Meek TD..  (2020)  Peptidomimetic Vinyl Heterocyclic Inhibitors of Cruzain Effect Antitrypanosomal Activity.,  63  (6): [PMID:32125159] [10.1021/acs.jmedchem.9b02078]

Source

Source(1):

• Scientific Literature