CAS RN: 863987-12-6
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| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260324 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS863987-12-6
- Purity/Analytical Methods: >99.0%
863987-12-6 / (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
Basic Information
CAS
863987-12-6
Multi CAS
Yes
Molecular Formula
C90H154N30O17
Molecular Weight
1928.400000
Exact Mass
1927.210824
InChI
InChI=1S/C90H154N30O17/c1-7-9-10-11-12-13-14-15-16-17-18-36-71(123)110-70(52-121)83(134)120-73(54(5)8-2)84(135)118-67(48-56-37-39-58(122)40-38-56)81(132)115-64(33-25-44-104-88(96)97)77(128)112-61(31-23-42-102-86(92)93)75(126)108-51-72(124)109-55(6)74(125)111-63(32-24-43-103-87(94)95)76(127)114-66(35-27-46-106-90(100)101)79(130)117-68(49-57-50-107-60-29-20-19-28-59(57)60)82(133)116-65(34-26-45-105-89(98)99)78(129)113-62(30-21-22-41-91)80(131)119-69(85(136)137)47-53(3)4/h19-20,28-29,37-40,50,53-55,61-70,73,107,121-122H,7-18,21-27,30-36,41-49,51-52,91H2,1-6H3,(H,108,126)(H,109,124)(H,110,123)(H,111,125)(H,112,128)(H,113,129)(H,114,127)(H,115,132)(H,116,133)(H,117,130)(H,118,135)(H,119,131)(H,120,134)(H,136,137)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t54-,55-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-/m0/s1
InChIKey
CRKARHQCXWSUMV-HOHDCHNJSA-N
Computed Properties
Structural Parameters
Heavy atom count
137
Aromatic heavy atom count
15
Fraction Csp3
0.63
Rotatable bonds
71
H-bond acceptors
22
H-bond donors
33
Molar refractivity
519.03
TPSA
807.37
LogP / Solubility
WLOGP
-2.07
MLOGP
-1.62
XLogP3
0.3
Consensus LogP
-1.13
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-13.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.99
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)
-15.95
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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