CAS RN: 1001478-90-5
“CK-37(ChoK-α inhibitor CK37)”
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250401 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS1001478-90-5
- Purity/Analytical Methods: >99.0%
1001478-90-5 / N-(3,5-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(3,5-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide | DETS-acetamide | N-(3,5-dimethylphenyl)-2-((5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl)sulfanyl)acetamide
Basic Information
CAS
1001478-90-5
Multi CAS
No
Molecular Formula
C20H22N4OS
Molecular Weight
366.500000
Exact Mass
366.151433
SMILES
CCC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)NC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C20H22N4OS/c1-4-15-5-7-16(8-6-15)19-22-20(24-23-19)26-12-18(25)21-17-10-13(2)9-14(3)11-17/h5-11H,4,12H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKey
PSJVIOBOAOSNIY-UHFFFAOYSA-N
Synonyms
N-(3,5-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
DETS-acetamide
N-(3,5-dimethylphenyl)-2-((5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl)sulfanyl)acetamide
RefChem:926737
N-(3,5-Dimethylphenyl)-2-{[5-(4-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
106.47
TPSA
70.67
LogP / Solubility
WLOGP
4.38
MLOGP
3.88
XLogP3
4.9
Consensus LogP
4.39
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
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)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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