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CAS 89911-64-8 cholecystokinin N-acetyl fragment 26-31 amide,non-sulfated molecular structure lightbox
CAS RN: 89911-64-8

cholecystokinin N-acetyl fragment 26-31 amide,non-sulfated

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250228 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS89911-64-8
  • Purity/Analytical Methods: >99.0%
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89911-64-8 / (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 89911-64-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89911-64-8
Multi CAS
No
Molecular Formula
C38H50N8O10S2
Molecular Weight
843.000000
Exact Mass
842.309132
InChI
InChI=1S/C38H50N8O10S2/c1-21(47)42-31(18-33(50)51)38(56)46-29(16-22-8-10-24(48)11-9-22)36(54)45-28(13-15-58-3)35(53)41-20-32(49)43-30(37(55)44-27(34(39)52)12-14-57-2)17-23-19-40-26-7-5-4-6-25(23)26/h4-11,19,27-31,40,48H,12-18,20H2,1-3H3,(H2,39,52)(H,41,53)(H,42,47)(H,43,49)(H,44,55)(H,45,54)(H,46,56)(H,50,51)/t27-,28-,29-,30-,31-/m0/s1
InChIKey
JNUIRLWWYUBVSM-QKUYTOGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
15
Fraction Csp3
0.42
Rotatable bonds
24
H-bond acceptors
11
H-bond donors
10
Molar refractivity
219.6
TPSA
291.01

LogP / Solubility

WLOGP
-0.31
MLOGP
-0.2
XLogP3
0.3
Consensus LogP
-0.07
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.76
Class (SILICOS-IT)
Insoluble

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)
-8.09

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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