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CAS 324029-01-8 AKTIDE-2T molecular structure lightbox
CAS RN: 324029-01-8

AKTIDE-2T

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Batchno.20250808 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS324029-01-8
  • Purity/Analytical Methods: >99.0%
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324029-01-8 / (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 324029-01-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
324029-01-8
Multi CAS
Yes
Molecular Formula
C74H114N28O20
Molecular Weight
1715.900000
Exact Mass
1714.876418
InChI
InChI=1S/C74H114N28O20/c1-38(76)59(109)93-47(15-9-25-85-72(77)78)62(112)94-46(14-7-8-24-75)61(111)95-48(16-10-26-86-73(79)80)63(113)97-50(22-23-57(107)108)64(114)96-49(17-11-27-87-74(81)82)65(115)102-58(40(3)104)70(120)100-52(29-42-18-20-45(105)21-19-42)67(117)101-55(35-103)69(119)98-51(28-41-12-5-4-6-13-41)60(110)88-34-56(106)92-53(30-43-32-83-36-89-43)68(118)99-54(31-44-33-84-37-90-44)66(116)91-39(2)71(121)122/h4-6,12-13,18-21,32-33,36-40,46-55,58,103-105H,7-11,14-17,22-31,34-35,75-76H2,1-3H3,(H,83,89)(H,84,90)(H,88,110)(H,91,116)(H,92,106)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H,98,119)(H,99,118)(H,100,120)(H,101,117)(H,102,115)(H,107,108)(H,121,122)(H4,77,78,85)(H4,79,80,86)(H4,81,82,87)/t38-,39-,40+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1
InChIKey
HSEMWALZGKQWLK-SWWIKBNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
122
Aromatic heavy atom count
22
Fraction Csp3
0.51
Rotatable bonds
56
H-bond acceptors
25
H-bond donors
31
Molar refractivity
435.67
TPSA
808.69

LogP / Solubility

WLOGP
-9.35
MLOGP
-8.05
XLogP3
-11.5
Consensus LogP
-9.63
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.77
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)
-19.82

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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