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CAS 882506-05-0 Alisporivir -1 molecular structure lightbox
CAS RN: 882506-05-0

Alisporivir -1

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Batchno.20250514 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS882506-05-0
  • Purity/Analytical Methods: >99.0%
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882506-05-0 / methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[ethyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate

Standard CAS: 882506-05-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
882506-05-0
Multi CAS
Yes
Molecular Formula
C74H132N12O17
Molecular Weight
1461.900000
Exact Mass
1460.983341
InChI
InChI=1S/C74H132N12O17/c1-32-35-36-47(16)61(102-51(20)87)60(65(92)77-52(33-2)68(95)79(24)40-56(88)101-31)85(30)72(99)59(46(14)15)84(29)70(97)55(39-43(8)9)83(28)69(96)54(38-42(6)7)82(27)66(93)49(18)76-62(89)48(17)75-63(90)53(37-41(4)5)81(26)71(98)57(44(10)11)78-64(91)58(45(12)13)86(34-3)67(94)50(19)80(25)73(100)103-74(21,22)23/h32,35,41-50,52-55,57-61H,33-34,36-40H2,1-31H3,(H,75,90)(H,76,89)(H,77,92)(H,78,91)/b35-32+/t47-,48+,49-,50-,52+,53+,54+,55+,57+,58+,59+,60+,61-/m1/s1
InChIKey
VJCXXMOVYUECHI-FNVMUSLKSA-N

Computed Properties

Structural Parameters

Heavy atom count
103
Fraction Csp3
0.78
Rotatable bonds
40
H-bond acceptors
17
H-bond donors
4
Molar refractivity
393.47
TPSA
340.71

LogP / Solubility

WLOGP
5.25
MLOGP
4.78
XLogP3
9
Consensus LogP
6.34
Log S (ESOL)
-9.57
Class (ESOL)
Insoluble
Log S (Ali)
-15.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.32
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-7.91

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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