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CAS 222018-18-0 LYN PEPTIDE INHIBITOR molecular structure lightbox
CAS RN: 222018-18-0

LYN PEPTIDE INHIBITOR

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Batchno.20251116 5mg / 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS222018-18-0
  • Purity/Analytical Methods: >99.0%
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222018-18-0 / (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-4-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(octadecanoylamino)propanoyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

Standard CAS: 222018-18-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
222018-18-0
Multi CAS
No
Molecular Formula
C115H184N30O24
Molecular Weight
2370.900000
Exact Mass
2370.413332
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(=O)N)C(=O)N6CCC[C@H]6C(=O)N
InChI
InChI=1S/C115H184N30O24/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42-93(149)131-86(63-71-43-47-74(146)48-44-71)99(156)130-68-94(150)132-87(64-72-45-49-75(147)50-46-72)108(165)137-82(39-30-59-128-115(124)125)103(160)140-85(62-69(3)4)107(164)136-81(38-29-58-127-114(122)123)101(158)135-80(37-28-57-126-113(120)121)100(157)133-78(35-24-26-55-116)102(159)141-88(65-73-67-129-77-34-23-22-33-76(73)77)109(166)139-84(52-54-96(153)154)105(162)138-83(51-53-95(151)152)104(161)134-79(36-25-27-56-117)106(163)143-97(70(5)7-2)112(169)145-61-32-41-91(145)110(167)142-89(66-92(118)148)111(168)144-60-31-40-90(144)98(119)155/h22-23,33-34,43-50,67,69-70,78-91,97,129,146-147H,6-21,24-32,35-42,51-66,68,116-117H2,1-5H3,(H2,118,148)(H2,119,155)(H,130,156)(H,131,149)(H,132,150)(H,133,157)(H,134,161)(H,135,158)(H,136,164)(H,137,165)(H,138,162)(H,139,166)(H,140,160)(H,141,159)(H,142,167)(H,143,163)(H,151,152)(H,153,154)(H4,120,121,126)(H4,122,123,127)(H4,124,125,128)/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-/m0/s1
InChIKey
MITSVNFZLBORMW-QMGLJYLZSA-N

Computed Properties

Structural Parameters

Heavy atom count
169
Aromatic heavy atom count
21
Fraction Csp3
0.63
Rotatable bonds
84
H-bond acceptors
27
H-bond donors
32
Molar refractivity
631.67
TPSA
902.79

LogP / Solubility

WLOGP
0.5
MLOGP
0.7
XLogP3
0.5
Consensus LogP
0.57
Log S (ESOL)
-9.4
Class (ESOL)
Insoluble
Log S (Ali)
-19.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.57
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)
-16.83

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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