CAS RN: 592517-80-1
NFAT inhibitor, Cell Permeable
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250830 | 1mg / 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS592517-80-1
- Purity/Analytical Methods: >99.0%
592517-80-1 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Basic Information
CAS
592517-80-1
Multi CAS
Yes
Molecular Formula
C147H259N67O36S
Molecular Weight
3573.100000
Exact Mass
3572.024994
InChI
InChI=1S/C147H259N67O36S/c1-12-75(7)109(133(246)208-108(74(5)6)132(245)210-110(76(8)13-2)134(247)211-111(78(10)215)130(243)188-70-104(220)212-58-25-39-97(212)127(240)205-95(62-79-64-171-71-189-79)126(239)203-92(42-44-105(221)222)125(238)204-94(136(249)250)43-45-106(223)224)209-131(244)107(73(3)4)207-129(242)99-41-27-60-214(99)135(248)96(63-80-65-172-72-190-80)206-128(241)98-40-26-59-213(98)103(219)69-187-112(225)77(9)191-115(228)93(46-61-251-11)192-102(218)68-185-100(216)66-184-101(217)67-186-114(227)82(29-15-48-174-138(151)152)194-117(230)84(31-17-50-176-140(155)156)196-119(232)86(33-19-52-178-142(159)160)198-121(234)88(35-21-54-180-144(163)164)200-123(236)90(37-23-56-182-146(167)168)202-124(237)91(38-24-57-183-147(169)170)201-122(235)89(36-22-55-181-145(165)166)199-120(233)87(34-20-53-179-143(161)162)197-118(231)85(32-18-51-177-141(157)158)195-116(229)83(30-16-49-175-139(153)154)193-113(226)81(148)28-14-47-173-137(149)150/h64-65,71-78,81-99,107-111,215H,12-63,66-70,148H2,1-11H3,(H,171,189)(H,172,190)(H,184,217)(H,185,216)(H,186,227)(H,187,225)(H,188,243)(H,191,228)(H,192,218)(H,193,226)(H,194,230)(H,195,229)(H,196,232)(H,197,231)(H,198,234)(H,199,233)(H,200,236)(H,201,235)(H,202,237)(H,203,239)(H,204,238)(H,205,240)(H,206,241)(H,207,242)(H,208,246)(H,209,244)(H,210,245)(H,211,247)(H,221,222)(H,223,224)(H,249,250)(H4,149,150,173)(H4,151,152,174)(H4,153,154,175)(H4,155,156,176)(H4,157,158,177)(H4,159,160,178)(H4,161,162,179)(H4,163,164,180)(H4,165,166,181)(H4,167,168,182)(H4,169,170,183)/t75-,76-,77-,78+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,107-,108-,109-,110-,111-/m0/s1
InChIKey
VNTCWMOQGXMIQP-PIQGMSCVSA-N
Computed Properties
Structural Parameters
Heavy atom count
251
Aromatic heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
120
H-bond acceptors
48
H-bond donors
66
Molar refractivity
913.33
TPSA
1713.94
LogP / Solubility
WLOGP
-20.75
MLOGP
-17.86
XLogP3
-17.4
Consensus LogP
-18.67
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-13.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.06
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)
-39.25
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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