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CAS 1365986-44-2 Protein kinase inhibitors 1 molecular structure lightbox
CAS RN: 1365986-44-2

Protein kinase inhibitors 1

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250825 1mg / 5mg / 10mg / 50mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1365986-44-2
  • Purity/Analytical Methods: >99.0%
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1365986-44-2 / (5E)-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

Standard CAS: 1365986-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1365986-44-2
Multi CAS
No
Molecular Formula
C18H17N5O3S
Molecular Weight
383.400000
Exact Mass
383.105211
SMILES
C1CN(CCN1)C2=NC=C(C=C2)C3=CC(=CNC3=O)/C=C/4\C(=O)NC(=O)S4
InChI
InChI=1S/C18H17N5O3S/c24-16-13(7-11(9-21-16)8-14-17(25)22-18(26)27-14)12-1-2-15(20-10-12)23-5-3-19-4-6-23/h1-2,7-10,19H,3-6H2,(H,21,24)(H,22,25,26)/b14-8+
InChIKey
YHUKWWWCNSTFHL-RIYZIHGNSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
104.48
TPSA
107.19

LogP / Solubility

WLOGP
1.17
MLOGP
1.05
XLogP3
0.4
Consensus LogP
0.87
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-4.23

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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