CAS RN: 1135688-15-1
CASPASE INHIBITOR I, BIOTIN CONJUGATE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260613 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1135688-15-1
- Purity/Analytical Methods: >99.0%
1135688-15-1 / methyl (3S)-3-[[(2S)-2-[[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoate
Biotin-VAD-FMK | methyl (3S)-3-[[(2S)-2-[[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoate | C30H49FN6O8S
Basic Information
CAS
1135688-15-1
Multi CAS
No
Molecular Formula
C30H49FN6O8S
Molecular Weight
672.800000
Exact Mass
672.331662
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)CCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C30H49FN6O8S/c1-17(2)26(29(43)33-18(3)28(42)34-19(21(38)15-31)14-25(41)45-4)36-24(40)12-6-5-9-13-32-23(39)11-8-7-10-22-27-20(16-46-22)35-30(44)37-27/h17-20,22,26-27H,5-16H2,1-4H3,(H,32,39)(H,33,43)(H,34,42)(H,36,40)(H2,35,37,44)/t18-,19-,20-,22-,26-,27-/m0/s1
InChIKey
MOQLQMKJGYKHCT-VRKQFSAKSA-N
Synonyms
Biotin-VAD-FMK
methyl (3S)-3-[[(2S)-2-[[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoate
C30H49FN6O8S
SCHEMBL29802348
EX-A7840
Computed Properties
Structural Parameters
Heavy atom count
46
Fraction Csp3
0.77
Rotatable bonds
21
H-bond acceptors
9
H-bond donors
6
Molar refractivity
169.35
TPSA
200.9
LogP / Solubility
WLOGP
0.62
MLOGP
0.6
XLogP3
0.8
Consensus LogP
0.67
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.07
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)
-6.38
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
7
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