CAS RN: 1469338-01-9
K-Ras 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.20250706 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1469338-01-9
- Purity/Analytical Methods: >99.0%
1469338-01-9 / 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
Basic Information
CAS
1469338-01-9
Multi CAS
No
Molecular Formula
C20H30ClN3O2S3
Molecular Weight
476.100000
Exact Mass
475.118868
SMILES
CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSC2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H30ClN3O2S3/c1-23(2)12-14-29-28-13-9-22-20(26)16-7-10-24(11-8-16)19(25)15-27-18-5-3-17(21)4-6-18/h3-6,16H,7-15H2,1-2H3,(H,22,26)
InChIKey
WEEYMZOUPNIHLG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
127.96
TPSA
52.65
LogP / Solubility
WLOGP
3.73
MLOGP
3.32
XLogP3
3.1
Consensus LogP
3.38
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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