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CAS 946518-61-2 LY2409881 molecular structure lightbox
CAS RN: 946518-61-2

LY2409881

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260227 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS946518-61-2
  • Purity/Analytical Methods: >99.0%
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946518-61-2 / 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide

Standard CAS: 946518-61-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
946518-61-2
Multi CAS
Yes
Molecular Formula
C24H29CLN6OS
Molecular Weight
485.000000
Exact Mass
484.181208
InChI
InChI=1S/C24H29ClN6OS/c1-30-10-12-31(13-11-30)9-3-8-26-24-27-15-19(25)22(29-24)21-14-18-17(4-2-5-20(18)33-21)23(32)28-16-6-7-16/h2,4-5,14-16H,3,6-13H2,1H3,(H,28,32)(H,26,27,29)
InChIKey
BNFAYJPQCPZQND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
135.39
TPSA
73.39

LogP / Solubility

WLOGP
3.95
MLOGP
3.51
XLogP3
3.9
Consensus LogP
3.79
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
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)
-2.87

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
3.5

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