[email protected]
CAS 89911-69-3 CCK (26-30) (sulfated) molecular structure lightbox
CAS RN: 89911-69-3

CCK (26-30) (sulfated)

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS89911-69-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

89911-69-3 / (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 89911-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89911-69-3
Multi CAS
No
Molecular Formula
C33H41N7O12S2
Molecular Weight
791.900000
Exact Mass
791.225462
InChI
InChI=1S/C33H41N7O12S2/c1-18(41)37-27(15-29(43)44)33(48)40-26(13-19-7-9-21(10-8-19)52-54(49,50)51)32(47)39-24(11-12-53-2)31(46)36-17-28(42)38-25(30(34)45)14-20-16-35-23-6-4-3-5-22(20)23/h3-10,16,24-27,35H,11-15,17H2,1-2H3,(H2,34,45)(H,36,46)(H,37,41)(H,38,42)(H,39,47)(H,40,48)(H,43,44)(H,49,50,51)/t24-,25-,26-,27-/m0/s1
InChIKey
XCMANNIZOTTXEZ-FWEHEUNISA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
15
Fraction Csp3
0.36
Rotatable bonds
21
H-bond acceptors
11
H-bond donors
9
Molar refractivity
195.18
TPSA
305.28

LogP / Solubility

WLOGP
-1.08
MLOGP
-0.88
XLogP3
-0.7
Consensus LogP
-0.89
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.43
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)
-8.31

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Customers Also Viewed

Get In Touch

Contact Us