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CAS 88546-74-1 H-D-PRO-PHE-ARG-CHLOROMETHYLKETONE molecular structure lightbox
CAS RN: 88546-74-1

H-D-PRO-PHE-ARG-CHLOROMETHYLKETONE

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250504 1mg Out of stock Inquiry
Batchno.20260223 5mg Out of stock Inquiry
  • Product code: starshine_CAS88546-74-1
  • Purity/Analytical Methods: >99.0%
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88546-74-1 / (2R)-N-[(2S)-1-[[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

Standard CAS: 88546-74-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88546-74-1
Multi CAS
Yes
Molecular Formula
C21H31CLN6O3
Molecular Weight
451.000000
Exact Mass
450.214617
InChI
InChI=1S/C21H31ClN6O3/c22-13-18(29)15(8-4-11-26-21(23)24)27-20(31)17(12-14-6-2-1-3-7-14)28-19(30)16-9-5-10-25-16/h1-3,6-7,15-17,25H,4-5,8-13H2,(H,27,31)(H,28,30)(H4,23,24,26)/t15-,16+,17-/m0/s1
InChIKey
HCCRRLVJBLDSLL-BBWFWOEESA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
5
Molar refractivity
120.67
TPSA
151.7

LogP / Solubility

WLOGP
-0.19
MLOGP
-0.14
XLogP3
-0.5
Consensus LogP
-0.28
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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