CAS RN: 1629265-17-3
K-Ras G12C-IN-1
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.20251225 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1629265-17-3
- Purity/Analytical Methods: >99.0%
1629265-17-3 / 1-[4-[2-[4-chloro-5-(2-chlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]prop-2-en-1-one
Basic Information
CAS
1629265-17-3
Multi CAS
No
Molecular Formula
C22H23Cl2N3O3
Molecular Weight
448.300000
Exact Mass
447.111647
SMILES
COC1=C(C=C(C(=C1)Cl)C2=CC=CC=C2Cl)NCC(=O)N3CCN(CC3)C(=O)C=C
InChI
InChI=1S/C22H23Cl2N3O3/c1-3-21(28)26-8-10-27(11-9-26)22(29)14-25-19-12-16(18(24)13-20(19)30-2)15-6-4-5-7-17(15)23/h3-7,12-13,25H,1,8-11,14H2,2H3
InChIKey
ZJWLFLPGQCYBSE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
120.3
TPSA
61.88
LogP / Solubility
WLOGP
3.94
MLOGP
3.49
XLogP3
4.1
Consensus LogP
3.84
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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