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CAS 1798328-24-1 TD52 molecular structure lightbox
CAS RN: 1798328-24-1

TD52

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250313 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1798328-24-1
  • Purity/Analytical Methods: >99.0%
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1798328-24-1 / 2-N,3-N-bis(3-ethynylphenyl)quinoxaline-2,3-diamine

Standard CAS: 1798328-24-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1798328-24-1
Multi CAS
No
Molecular Formula
C24H16N4
Molecular Weight
360.400000
Exact Mass
360.137497
SMILES
C#CC1=CC(=CC=C1)NC2=NC3=CC=CC=C3N=C2NC4=CC=CC(=C4)C#C
InChI
InChI=1S/C24H16N4/c1-3-17-9-7-11-19(15-17)25-23-24(26-20-12-8-10-18(4-2)16-20)28-22-14-6-5-13-21(22)27-23/h1-2,5-16H,(H,25,27)(H,26,28)
InChIKey
SCUPZFSEJFWQIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
114.86
TPSA
49.84

LogP / Solubility

WLOGP
5.08
MLOGP
4.49
XLogP3
5.5
Consensus LogP
5.02
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
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)
-1.31

Drug-likeness / Medicinal Chemistry

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

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