Benzyl ((S)-1-(((S,E)-1-(4-Methoxypyridin-2-yl)-5-phenylpent-1-en-3-yl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate

ID: ALA4533125

PubChem CID: 155547862

Max Phase: Preclinical

Molecular Formula: C34H35N3O4

Molecular Weight: 549.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccnc(/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1

Standard InChI:  InChI=1S/C34H35N3O4/c1-40-31-21-22-35-30(24-31)20-19-29(18-17-26-11-5-2-6-12-26)36-33(38)32(23-27-13-7-3-8-14-27)37-34(39)41-25-28-15-9-4-10-16-28/h2-16,19-22,24,29,32H,17-18,23,25H2,1H3,(H,36,38)(H,37,39)/b20-19+/t29-,32-/m0/s1

Standard InChI Key:  JMRMIWJJXJFXPZ-LKPJRBBTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533125

   ---

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: 549.67

Molecular Weight (Monoisotopic): 549.2628

AlogP: 5.76

#Rotatable Bonds: 13

Polar Surface Area: 89.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.26

CX Basic pKa: 6.22

CX LogP: 6.37

CX LogD: 6.34

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: 0.00

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