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CAS 138764-85-9 H-TYR-LYS-GLN-ARG-VAL-LYS-ASN-LYS-NH2 molecular structure lightbox
CAS RN: 138764-85-9

H-TYR-LYS-GLN-ARG-VAL-LYS-ASN-LYS-NH2

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Batchno.20260118 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS138764-85-9
  • Purity/Analytical Methods: >99.0%
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138764-85-9 / N-[1-[[1-[[6-amino-1-[[4-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanediamide

Standard CAS: 138764-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138764-85-9
Multi CAS
No
Molecular Formula
C47H83N17O11
Molecular Weight
1062.300000
Exact Mass
1061.645797
SMILES
CC(C)C(C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C47H83N17O11/c1-26(2)38(46(75)62-32(12-5-8-22-50)42(71)63-35(25-37(53)67)45(74)58-30(39(54)68)10-3-6-20-48)64-44(73)33(13-9-23-57-47(55)56)60-43(72)34(18-19-36(52)66)61-41(70)31(11-4-7-21-49)59-40(69)29(51)24-27-14-16-28(65)17-15-27/h14-17,26,29-35,38,65H,3-13,18-25,48-51H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H,58,74)(H,59,69)(H,60,72)(H,61,70)(H,62,75)(H,63,71)(H,64,73)(H4,55,56,57)
InChIKey
YJQRDMBVNVOBLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
75
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
39
H-bond acceptors
16
H-bond donors
17
Molar refractivity
278.2
TPSA
521.68

LogP / Solubility

WLOGP
-5.62
MLOGP
-4.84
XLogP3
-5.5
Consensus LogP
-5.32
Log S (ESOL)
-0.37
Class (ESOL)
Very soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.58
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)
-13.19

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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