CAS RN: 2166487-21-2
SIRT5 inhibitor
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251210 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2166487-21-2
- Purity/Analytical Methods: >99.0%
2166487-21-2 / 3-[[(5S)-6-[[(2S)-1-(cyclobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(3-fluorophenyl)sulfonylamino]-6-oxohexyl]carbamothioylamino]propanoic acid
Basic Information
CAS
2166487-21-2
Multi CAS
No
Molecular Formula
C31H39FN6O6S2
Molecular Weight
674.800000
Exact Mass
674.235653
SMILES
C1CC(C1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NS(=O)(=O)C4=CC=CC(=C4)F
InChI
InChI=1S/C31H39FN6O6S2/c32-21-7-5-10-23(18-21)46(43,44)38-26(13-3-4-15-33-31(45)34-16-14-28(39)40)29(41)37-27(30(42)36-22-8-6-9-22)17-20-19-35-25-12-2-1-11-24(20)25/h1-2,5,7,10-12,18-19,22,26-27,35,38H,3-4,6,8-9,13-17H2,(H,36,42)(H,37,41)(H,39,40)(H2,33,34,45)/t26-,27-/m0/s1
InChIKey
NEJMWPNVCQYZKG-SVBPBHIXSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
15
Fraction Csp3
0.42
Rotatable bonds
17
H-bond acceptors
6
H-bond donors
7
Molar refractivity
174.93
TPSA
181.52
LogP / Solubility
WLOGP
2.46
MLOGP
2.22
XLogP3
3.1
Consensus LogP
2.59
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.09
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
5.5
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