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CAS 59401-28-4 TRP-HIS-TRP-LEU-GLN-LEU-LYS-PRO-GLY-GLN-PRO-MET-TYR molecular structure lightbox
CAS RN: 59401-28-4

TRP-HIS-TRP-LEU-GLN-LEU-LYS-PRO-GLY-GLN-PRO-MET-TYR

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260304 1mg / 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS59401-28-4
  • Purity/Analytical Methods: >99.0%
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59401-28-4 / 2-[[2-[[1-[5-amino-2-[[2-[[1-[6-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Standard CAS: 59401-28-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59401-28-4
Multi CAS
Yes
Molecular Formula
C82H114N20O17S
Molecular Weight
1684.000000
Exact Mass
1682.839153
InChI
InChI=1S/C82H114N20O17S/c1-45(2)34-61(98-76(112)63(38-49-41-89-56-17-9-7-15-53(49)56)99-77(113)64(39-50-42-87-44-91-50)96-71(107)54(84)37-48-40-88-55-16-8-6-14-52(48)55)74(110)93-57(25-27-68(85)104)72(108)97-62(35-46(3)4)75(111)95-59(18-10-11-30-83)80(116)101-31-12-19-66(101)78(114)90-43-70(106)92-60(26-28-69(86)105)81(117)102-32-13-20-67(102)79(115)94-58(29-33-120-5)73(109)100-65(82(118)119)36-47-21-23-51(103)24-22-47/h6-9,14-17,21-24,40-42,44-46,54,57-67,88-89,103H,10-13,18-20,25-39,43,83-84H2,1-5H3,(H2,85,104)(H2,86,105)(H,87,91)(H,90,114)(H,92,106)(H,93,110)(H,94,115)(H,95,111)(H,96,107)(H,97,108)(H,98,112)(H,99,113)(H,100,109)(H,118,119)/t54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1
InChIKey
SBKVPJHMSUXZTA-MEJXFZFPSA-N

Computed Properties

Structural Parameters

Heavy atom count
120
Aromatic heavy atom count
29
Fraction Csp3
0.51
Rotatable bonds
48
H-bond acceptors
20
H-bond donors
19
Molar refractivity
445.25
TPSA
587.63

LogP / Solubility

WLOGP
-0.27
MLOGP
-0.06
XLogP3
-0.7
Consensus LogP
-0.34
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-13.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.14
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
10

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