(S,E)-5-((S)-2-(((Benzyloxy)carbonyl)amino)-3-phenylpropanamido)-7-(pyridin-2-yl)hept-6-en-1-amine

ID: ALA4519935

PubChem CID: 155541949

Max Phase: Preclinical

Molecular Formula: C29H34N4O3

Molecular Weight: 486.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C29H34N4O3/c30-19-9-7-16-26(18-17-25-15-8-10-20-31-25)32-28(34)27(21-23-11-3-1-4-12-23)33-29(35)36-22-24-13-5-2-6-14-24/h1-6,8,10-15,17-18,20,26-27H,7,9,16,19,21-22,30H2,(H,32,34)(H,33,35)/b18-17+/t26-,27-/m0/s1

Standard InChI Key:  KRGZEMMZXSVNPT-OMEUSSCHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4519935

   ---

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: 486.62

Molecular Weight (Monoisotopic): 486.2631

AlogP: 4.25

#Rotatable Bonds: 13

Polar Surface Area: 106.34

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.48

CX Basic pKa: 10.21

CX LogP: 4.29

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.08

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