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CAS 756500-23-9 cyclo (Arg-Ala-Asp-d-Phe-Lys) molecular structure lightbox
CAS RN: 756500-23-9

cyclo (Arg-Ala-Asp-d-Phe-Lys)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250115 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS756500-23-9
  • Purity/Analytical Methods: >99.0%
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756500-23-9 / 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

Standard CAS: 756500-23-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
756500-23-9
Multi CAS
Yes
Molecular Formula
C28H43N9O7
Molecular Weight
617.700000
Exact Mass
617.328545
InChI
InChI=1S/C28H43N9O7/c1-16-23(40)36-21(15-22(38)39)27(44)37-20(14-17-8-3-2-4-9-17)26(43)35-18(10-5-6-12-29)25(42)34-19(24(41)33-16)11-7-13-32-28(30)31/h2-4,8-9,16,18-21H,5-7,10-15,29H2,1H3,(H,33,41)(H,34,42)(H,35,43)(H,36,40)(H,37,44)(H,38,39)(H4,30,31,32)/t16-,18-,19-,20+,21-/m0/s1
InChIKey
SMFHXHGBDFBWOX-BWUHRYBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
9
Molar refractivity
160.54
TPSA
273.22

LogP / Solubility

WLOGP
-2.66
MLOGP
-2.29
XLogP3
-4.3
Consensus LogP
-3.08
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-8.37

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
8

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