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CAS 1629268-19-4 K-Ras G12C-IN-3 molecular structure lightbox
CAS RN: 1629268-19-4

K-Ras G12C-IN-3

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250511 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1629268-19-4
  • Purity/Analytical Methods: >99.0%
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1629268-19-4 / 1-[4-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]prop-2-en-1-one

Standard CAS: 1629268-19-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1629268-19-4
Multi CAS
No
Molecular Formula
C21H19Cl3N2O3
Molecular Weight
453.700000
Exact Mass
452.046126
SMILES
COC1=C(C=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)C(=O)N3CCN(CC3)C(=O)C=C
InChI
InChI=1S/C21H19Cl3N2O3/c1-3-20(27)25-6-8-26(9-7-25)21(28)16-11-15(18(24)12-19(16)29-2)14-10-13(22)4-5-17(14)23/h3-5,10-12H,1,6-9H2,2H3
InChIKey
RPBHAPLCWWQJAK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
116.14
TPSA
49.85

LogP / Solubility

WLOGP
4.79
MLOGP
4.25
XLogP3
4.7
Consensus LogP
4.58
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
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)
-2.09

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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