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CAS 221011-41-2 9,11,20,22-Tetrahydrotetrabenzo[d.f,k,m][1,3,8,10]tetraazacyclotetradecine-10,21-dithione molecular structure lightbox
CAS RN: 221011-41-2

9,11,20,22-Tetrahydrotetrabenzo[d.f,k,m][1,3,8,10]tetraazacyclotetradecine-10,21-dithione

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260301 10mg / 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS221011-41-2
  • Purity/Analytical Methods: >99.0%
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221011-41-2 / 8,10,23,25-tetrazapentacyclo[24.4.0.02,7.011,16.017,22]triaconta-1(30),2,4,6,11,13,15,17,19,21,26,28-dodecaene-9,24-dithione

Standard CAS: 221011-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221011-41-2
Multi CAS
No
Molecular Formula
C26H20N4S2
Molecular Weight
452.600000
Exact Mass
452.112939
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3NC(=S)NC4=CC=CC=C4C5=CC=CC=C5NC(=S)N2
InChI
InChI=1S/C26H20N4S2/c31-25-27-21-13-5-1-9-17(21)18-10-2-6-14-22(18)28-26(32)30-24-16-8-4-12-20(24)19-11-3-7-15-23(19)29-25/h1-16H,(H2,27,29,31)(H2,28,30,32)
InChIKey
GVMHPPQEENVYSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
24
H-bond acceptors
2
H-bond donors
4
Molar refractivity
143.44
TPSA
48.12

LogP / Solubility

WLOGP
6.95
MLOGP
6.15
XLogP3
5.6
Consensus LogP
6.23
Log S (ESOL)
-7.58
Class (ESOL)
Insoluble
Log S (Ali)
-8.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.37
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)
-0.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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