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CAS 108005-94-3 Z-PHE-PHE-FLUOROMETHYLKETONE molecular structure lightbox
CAS RN: 108005-94-3

Z-PHE-PHE-FLUOROMETHYLKETONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS108005-94-3
  • Purity/Analytical Methods: >99.0%
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108005-94-3 / benzyl N-[1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

Cathepsin L Inhibitor I | Z-Phe-Phe-Fluoromethylketone | Cathepsin L-IN-2

Standard CAS: 108005-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108005-94-3
Multi CAS
No
Molecular Formula
C27H27FN2O4
Molecular Weight
462.500000
Exact Mass
462.195486
SMILES
C1=CC=C(C=C1)CC(C(=O)CF)NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C27H27FN2O4/c28-18-25(31)23(16-20-10-4-1-5-11-20)29-26(32)24(17-21-12-6-2-7-13-21)30-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,32)(H,30,33)
InChIKey
CAILNONEKASNSH-UHFFFAOYSA-N
Synonyms
Cathepsin L Inhibitor I Z-Phe-Phe-Fluoromethylketone Cathepsin L-IN-2 Z-Phe-Phe-FMK benzyl N-[1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
126.76
TPSA
84.5

LogP / Solubility

WLOGP
3.79
MLOGP
3.37
XLogP3
4.9
Consensus LogP
4.02
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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