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CAS 851366-97-7 PHOSPHO-GLYCOGEN SYNTHASE PEPTIDE-2 molecular structure lightbox
CAS RN: 851366-97-7

PHOSPHO-GLYCOGEN SYNTHASE PEPTIDE-2

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  • Product code: starshine_CAS851366-97-7
  • Purity/Analytical Methods: >99.0%
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851366-97-7 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Standard CAS: 851366-97-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
851366-97-7
Multi CAS
Yes
Molecular Formula
C123H191N40O48P
Molecular Weight
3029.000000
Exact Mass
3028.350560
InChI
InChI=1S/C123H191N40O48P/c1-57(2)42-74(149-110(196)80(51-166)155-114(200)85-18-11-39-161(85)117(203)82(53-168)157-115(201)86-19-12-40-162(86)118(204)87-20-13-41-163(87)119(205)94(58(3)4)159-96(182)60(6)139-95(181)59(5)140-98(184)66(14-7-35-134-121(126)127)142-99(185)67(15-8-36-135-122(128)129)141-97(183)65(124)43-61-21-23-64(169)24-22-61)105(191)153-78(49-164)109(195)143-68(16-9-37-136-123(130)131)100(186)150-75(44-62-47-132-55-137-62)107(193)154-79(50-165)111(197)156-81(52-167)116(202)160-38-10-17-84(160)113(199)152-76(45-63-48-133-56-138-63)106(192)145-69(25-30-88(125)170)104(190)158-83(54-211-212(208,209)210)112(198)147-72(28-33-91(175)176)103(189)151-77(46-93(179)180)108(194)146-70(26-31-89(171)172)101(187)144-71(27-32-90(173)174)102(188)148-73(120(206)207)29-34-92(177)178/h21-24,47-48,55-60,65-87,94,164-169H,7-20,25-46,49-54,124H2,1-6H3,(H2,125,170)(H,132,137)(H,133,138)(H,139,181)(H,140,184)(H,141,183)(H,142,185)(H,143,195)(H,144,187)(H,145,192)(H,146,194)(H,147,198)(H,148,188)(H,149,196)(H,150,186)(H,151,189)(H,152,199)(H,153,191)(H,154,193)(H,155,200)(H,156,197)(H,157,201)(H,158,190)(H,159,182)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,206,207)(H4,126,127,134)(H4,128,129,135)(H4,130,131,136)(H2,208,209,210)/t59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,94-/m0/s1
InChIKey
IIMKCITWGMPAKU-LKAJVXBKSA-N

Computed Properties

Structural Parameters

Heavy atom count
212
Aromatic heavy atom count
16
Fraction Csp3
0.62
Rotatable bonds
93
H-bond acceptors
46
H-bond donors
48
Molar refractivity
726.17
TPSA
1416.45

LogP / Solubility

WLOGP
-18.78
MLOGP
-16.18
XLogP3
-19
Consensus LogP
-17.99
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-10.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.93
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)
-34.53

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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