CAS RN: 1159916-66-1
TAT 2-4
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260407 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1159916-66-1
- Purity/Analytical Methods: >99.0%
1159916-66-1 / 2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)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]amino]acetyl]amino]-3-(4-hydroxyphenyl)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]amino]acetic acid
orb1679586
Basic Information
CAS
1159916-66-1
Multi CAS
Yes
Molecular Formula
C132H240N66O29
Molecular Weight
3215.700000
Exact Mass
3214.936771
SMILES
C1=CC(=CC=C1CC(C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)N)O
InChI
InChI=1S/C132H240N66O29/c133-49-5-1-21-80(185-105(212)78(27-11-55-166-123(144)145)180-97(203)67-176-101(208)75(137)65-71-37-41-73(199)42-38-71)107(214)187-82(23-3-7-51-135)109(216)189-86(31-15-59-170-127(152)153)113(220)193-90(35-19-63-174-131(160)161)117(224)197-92(45-47-95(138)201)119(226)195-88(33-17-61-172-129(156)157)115(222)191-84(29-13-57-168-125(148)149)111(218)183-76(25-9-53-164-121(140)141)102(209)177-69-99(205)182-94(66-72-39-43-74(200)44-40-72)104(211)178-68-98(204)181-79(28-12-56-167-124(146)147)106(213)186-81(22-2-6-50-134)108(215)188-83(24-4-8-52-136)110(217)190-87(32-16-60-171-128(154)155)114(221)194-91(36-20-64-175-132(162)163)118(225)198-93(46-48-96(139)202)120(227)196-89(34-18-62-173-130(158)159)116(223)192-85(30-14-58-169-126(150)151)112(219)184-77(26-10-54-165-122(142)143)103(210)179-70-100(206)207/h37-44,75-94,199-200H,1-36,45-70,133-137H2,(H2,138,201)(H2,139,202)(H,176,208)(H,177,209)(H,178,211)(H,179,210)(H,180,203)(H,181,204)(H,182,205)(H,183,218)(H,184,219)(H,185,212)(H,186,213)(H,187,214)(H,188,215)(H,189,216)(H,190,217)(H,191,222)(H,192,223)(H,193,220)(H,194,221)(H,195,226)(H,196,227)(H,197,224)(H,198,225)(H,206,207)(H4,140,141,164)(H4,142,143,165)(H4,144,145,166)(H4,146,147,167)(H4,148,149,168)(H4,150,151,169)(H4,152,153,170)(H4,154,155,171)(H4,156,157,172)(H4,158,159,173)(H4,160,161,174)(H4,162,163,175)
InChIKey
KNYDXJXPYPVEPZ-UHFFFAOYSA-N
Synonyms
orb1679586
Computed Properties
Structural Parameters
Heavy atom count
227
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
121
H-bond acceptors
45
H-bond donors
69
Molar refractivity
836.24
TPSA
1706.14
LogP / Solubility
WLOGP
-21.82
MLOGP
-18.84
XLogP3
-21.1
Consensus LogP
-20.59
Log S (ESOL)
1.92
Class (ESOL)
Highly soluble
Log S (Ali)
-10.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.97
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)
-37.83
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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