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CAS 1629267-75-9 K-Ras G12C-IN-2 molecular structure lightbox
CAS RN: 1629267-75-9

K-Ras G12C-IN-2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250714 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1629267-75-9
  • Purity/Analytical Methods: >99.0%
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1629267-75-9 / 1-[3-[4-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

Standard CAS: 1629267-75-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1629267-75-9
Multi CAS
No
Molecular Formula
C21H27ClN4O3
Molecular Weight
418.900000
Exact Mass
418.177168
SMILES
C=CC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNC3=C(C=C(C(=C3)C4CC4)Cl)O
InChI
InChI=1S/C21H27ClN4O3/c1-2-20(28)26-12-15(13-26)24-5-7-25(8-6-24)21(29)11-23-18-9-16(14-3-4-14)17(22)10-19(18)27/h2,9-10,14-15,23,27H,1,3-8,11-13H2
InChIKey
LTHUJAPYGTUVMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
112.3
TPSA
76.12

LogP / Solubility

WLOGP
1.88
MLOGP
1.68
XLogP3
2.4
Consensus LogP
1.99
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94

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
3

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