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CAS 1446322-66-2 TAT-cyclo-CLLFVY molecular structure lightbox
CAS RN: 1446322-66-2

TAT-cyclo-CLLFVY

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Batchno.20260609 5mg / 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1446322-66-2
  • Purity/Analytical Methods: >99.0%
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1446322-66-2 / (2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-[[(2R,5S,8S,11S,14S,17S)-11-benzyl-17-[(4-hydroxyphenyl)methyl]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyldisulfanyl]propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Standard CAS: 1446322-66-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1446322-66-2
Multi CAS
No
Molecular Formula
C111H188N42O24S2
Molecular Weight
2559.100000
Exact Mass
2558.425662
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)N)C(=O)O)N)CC4=CC=C(C=C4)O)C(C)C)CC5=CC=CC=C5
InChI
InChI=1S/C111H188N42O24S2/c1-59(2)52-76-97(168)148-79(54-62-22-8-7-9-23-62)99(170)151-86(61(5)6)102(173)149-78(55-63-34-36-64(154)37-35-63)98(169)150-80(100(171)147-77(53-60(3)4)96(167)146-76)58-179-178-57-65(114)87(158)135-56-85(157)136-66(26-14-44-129-106(117)118)88(159)137-67(24-10-12-42-112)89(160)138-68(25-11-13-43-113)90(161)139-69(27-15-45-130-107(119)120)91(162)140-71(29-17-47-132-109(123)124)93(164)143-73(38-40-83(115)155)95(166)142-70(28-16-46-131-108(121)122)92(163)141-72(30-18-48-133-110(125)126)94(165)144-74(31-19-49-134-111(127)128)103(174)153-51-21-33-82(153)104(175)152-50-20-32-81(152)101(172)145-75(105(176)177)39-41-84(116)156/h7-9,22-23,34-37,59-61,65-82,86,154H,10-21,24-33,38-58,112-114H2,1-6H3,(H2,115,155)(H2,116,156)(H,135,158)(H,136,157)(H,137,159)(H,138,160)(H,139,161)(H,140,162)(H,141,163)(H,142,166)(H,143,164)(H,144,165)(H,145,172)(H,146,167)(H,147,171)(H,148,168)(H,149,173)(H,150,169)(H,151,170)(H,176,177)(H4,117,118,129)(H4,119,120,130)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-/m0/s1
InChIKey
AWUUHEHYNQGEFC-XLZVTALKSA-N

Computed Properties

Structural Parameters

Heavy atom count
179
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
77
H-bond acceptors
34
H-bond donors
42
Molar refractivity
667.18
TPSA
1128.49

LogP / Solubility

WLOGP
-10.04
MLOGP
-8.56
XLogP3
-9.2
Consensus LogP
-9.27
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-13.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.2
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)
-25.46

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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