H-Tyr-D-Arg-Phe-Phe-NH2

ID: ALA4469483

PubChem CID: 9852219

Max Phase: Preclinical

Molecular Formula: C33H42N8O5

Molecular Weight: 630.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C33H42N8O5/c34-25(18-23-13-15-24(42)16-14-23)30(44)39-26(12-7-17-38-33(36)37)31(45)41-28(20-22-10-5-2-6-11-22)32(46)40-27(29(35)43)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,42H,7,12,17-20,34H2,(H2,35,43)(H,39,44)(H,40,46)(H,41,45)(H4,36,37,38)/t25-,26+,27-,28-/m0/s1

Standard InChI Key:  PXFSARXQQATMSX-PUHABZHSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4469483

   H-Tyr-D-Arg-Phe-Phe-NH2

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: 630.75

Molecular Weight (Monoisotopic): 630.3278

AlogP: -0.05

#Rotatable Bonds: 17

Polar Surface Area: 238.54

Molecular Species: BASE

HBA: 7

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 11.71

CX LogP: 0.32

CX LogD: -1.85

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: 0.20

References

1. Jakob AKMH, Sundermann TR, Klein CD..  (2019)  Backbone modifications in peptidic inhibitors of flaviviral proteases.,  29  (15): [PMID:31176698] [10.1016/j.bmcl.2019.05.054]

Source

Source(1):

• Scientific Literature