Benzyl ((S)-4-Methyl-1-oxo-1-(((S,E)-5-phenyl-1-(pyridin-2-yl)pent-1-en-3-yl)amino)pentan-2-yl)carbamate

ID: ALA4526486

PubChem CID: 155544114

Max Phase: Preclinical

Molecular Formula: C30H35N3O3

Molecular Weight: 485.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)CCc1ccccc1

Standard InChI:  InChI=1S/C30H35N3O3/c1-23(2)21-28(33-30(35)36-22-25-13-7-4-8-14-25)29(34)32-27(17-16-24-11-5-3-6-12-24)19-18-26-15-9-10-20-31-26/h3-15,18-20,23,27-28H,16-17,21-22H2,1-2H3,(H,32,34)(H,33,35)/b19-18+/t27-,28-/m0/s1

Standard InChI Key:  BGUNREWIECUDAA-JTTKXWLOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4526486

   ---

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: 485.63

Molecular Weight (Monoisotopic): 485.2678

AlogP: 5.55

#Rotatable Bonds: 12

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.51

CX Basic pKa: 4.74

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -0.21

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