CAS RN: 1469337-91-4
K-Ras(G12C) inhibitor 9
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.20260211 | 5mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1469337-91-4
- Purity/Analytical Methods: >99.0%
1469337-91-4 / N-[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]ethenesulfonamide
Basic Information
CAS
1469337-91-4
Multi CAS
No
Molecular Formula
C16H21ClIN3O4S
Molecular Weight
513.800000
Exact Mass
512.998600
SMILES
COC1=CC(=C(C=C1NCC(=O)N2CCC(CC2)NS(=O)(=O)C=C)I)Cl
InChI
InChI=1S/C16H21ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h3,8-9,11,19-20H,1,4-7,10H2,2H3
InChIKey
ZGUSBCDCZNBNQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
111.07
TPSA
87.74
LogP / Solubility
WLOGP
2.42
MLOGP
2.17
XLogP3
2.8
Consensus LogP
2.46
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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