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CAS 140926-75-6 NSC5844 molecular structure lightbox
CAS RN: 140926-75-6

NSC5844

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4 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260419 5mg / 25mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS140926-75-6
  • Purity/Analytical Methods: >99.0%
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140926-75-6 / N,N'-bis(7-chloroquinolin-4-yl)ethane-1,2-diamine

Standard CAS: 140926-75-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140926-75-6
Multi CAS
No
Molecular Formula
C20H16Cl2N4
Molecular Weight
383.300000
Exact Mass
382.075202
SMILES
C1=CC2=C(C=CN=C2C=C1Cl)NCCNC3=C4C=CC(=CC4=NC=C3)Cl
InChI
InChI=1S/C20H16Cl2N4/c21-13-1-3-15-17(5-7-23-19(15)11-13)25-9-10-26-18-6-8-24-20-12-14(22)2-4-16(18)20/h1-8,11-12H,9-10H2,(H,23,25)(H,24,26)
InChIKey
SSXYXSMMVMVYEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
20
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
110.49
TPSA
49.84

LogP / Solubility

WLOGP
5.61
MLOGP
4.96
XLogP3
5.4
Consensus LogP
5.32
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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