CAS RN: 922704-46-9
V5
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251217 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS922704-46-9
- Purity/Analytical Methods: >99.0%
922704-46-9 / (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Basic Information
CAS
922704-46-9
Multi CAS
No
Molecular Formula
C67H113N17O21S
Molecular Weight
1524.800000
Exact Mass
1523.801765
InChI
InChI=1S/C67H113N17O21S/c1-10-36(8)53(80-63(100)48-19-14-21-82(48)64(101)39(16-11-12-20-68)73-50(88)29-71-55(92)38(69)32-106)66(103)84-23-15-18-47(84)62(99)78-44(27-49(70)87)65(102)83-22-13-17-46(83)61(98)77-42(26-35(6)7)58(95)75-40(24-33(2)3)56(93)72-30-51(89)74-41(25-34(4)5)57(94)76-43(28-52(90)91)59(96)79-45(31-85)60(97)81-54(37(9)86)67(104)105/h33-48,53-54,85-86,106H,10-32,68-69H2,1-9H3,(H2,70,87)(H,71,92)(H,72,93)(H,73,88)(H,74,89)(H,75,95)(H,76,94)(H,77,98)(H,78,99)(H,79,96)(H,80,100)(H,81,97)(H,90,91)(H,104,105)/t36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,53-,54-/m0/s1
InChIKey
AFWZLMJLEFBHNK-BDYGLMDWSA-N
Computed Properties
Structural Parameters
Heavy atom count
106
Fraction Csp3
0.75
Rotatable bonds
45
H-bond acceptors
22
H-bond donors
19
Molar refractivity
382.62
TPSA
591.22
LogP / Solubility
WLOGP
-6.07
MLOGP
-5.18
XLogP3
-7.8
Consensus LogP
-6.35
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.94
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)
-16.33
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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