CAS RN: 1069094-65-0
SCD1 inhibitor-1
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250103 | 5mg / 10mg / 50mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1069094-65-0
- Purity/Analytical Methods: >99.0%
1069094-65-0 / sodium 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SCD1 inhibitor-1 | sodium;2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate | C21H22N3NaO3S2
Basic Information
CAS
1069094-65-0
Multi CAS
Yes
Molecular Formula
C21H22N3NaO3S2
Molecular Weight
451.500000
Exact Mass
451.100028
SMILES
CCCCC1=CC=CC=C1NCC2=CC=C(S2)C(=O)NC3=NC(=CS3)CC(=O)[O-].[Na+]
InChI
InChI=1S/C21H23N3O3S2.Na/c1-2-3-6-14-7-4-5-8-17(14)22-12-16-9-10-18(29-16)20(27)24-21-23-15(13-28-21)11-19(25)26;/h4-5,7-10,13,22H,2-3,6,11-12H2,1H3,(H,25,26)(H,23,24,27);/q;+1/p-1
InChIKey
XQNBRLFLBSUHOU-UHFFFAOYSA-M
Synonyms
SCD1 inhibitor-1
sodium;2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
C21H22N3NaO3S2
SCHEMBL29512296
USB09465
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
115.48
TPSA
94.15
LogP / Solubility
WLOGP
0.71
MLOGP
0.65
XLogP3
0.71
Consensus LogP
0.69
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.97
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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