benzyl ((2S)-6-amino-1-(((2S)-1-((1-(diphenoxyphosphoryl)-2-(4-guanidinophenyl)ethyl)amino)-5-guanidino-1-oxopentan-2-yl)amino)-1-oxohexan-2-yl)carbamate

ID: ALA5282745

Max Phase: Preclinical

Molecular Formula: C41H53N10O7P

Molecular Weight: 828.91

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C41H53N10O7P/c42-25-11-10-19-35(50-41(54)56-28-30-13-4-1-5-14-30)37(52)49-34(20-12-26-47-39(43)44)38(53)51-36(27-29-21-23-31(24-22-29)48-40(45)46)59(55,57-32-15-6-2-7-16-32)58-33-17-8-3-9-18-33/h1-9,13-18,21-24,34-36H,10-12,19-20,25-28,42H2,(H,49,52)(H,50,54)(H,51,53)(H4,43,44,47)(H4,45,46,48)/t34-,35-,36?/m0/s1

Standard InChI Key:  XKYGLTFDOKHPCQ-VNIGXCIGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282745

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 828.91

Molecular Weight (Monoisotopic): 828.3836

AlogP: 4.50

#Rotatable Bonds: 23

Polar Surface Area: 281.88

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.74

CX Basic pKa: 11.50

CX LogP: 3.79

CX LogD: -3.08

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.02

Np Likeness Score: -0.08

References

1. Voss S, Nitsche C..  (2021)  Targeting the protease of West Nile virus.,  12  (8.0): [PMID:34458734] [10.1039/D1MD00080B]

Source

Source(1):

• Scientific Literature