![CAS 1006036-88-9 4-[1-[[[2,5-Dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3-thienyl]carbonyl]amino]cyclopropyl]benzoic acid sodium salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1006036-88-9.gif)
CAS RN: 1006036-88-9
4-[1-[[[2,5-Dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3-thienyl]carbonyl]amino]cyclopropyl]benzoic acid sodium salt
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250609 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1006036-88-9
- Purity/Analytical Methods: >99.0%
1006036-88-9 / sodium 4-[1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate
MK-2894 (sodium salt) | MK-2894 Sodium | MK-2894 sodium salt
Basic Information
CAS
1006036-88-9
Multi CAS
Yes
Molecular Formula
C25H21F3NNaO3S
Molecular Weight
495.500000
Exact Mass
495.109193
SMILES
CC1=C(C(=C(S1)C)C(=O)NC2(CC2)C3=CC=C(C=C3)C(=O)[O-])CC4=CC=C(C=C4)C(F)(F)F.[Na+]
InChI
InChI=1S/C25H22F3NO3S.Na/c1-14-20(13-16-3-7-19(8-4-16)25(26,27)28)21(15(2)33-14)22(30)29-24(11-12-24)18-9-5-17(6-10-18)23(31)32;/h3-10H,11-13H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1
InChIKey
RQRUUNKVGDVBFV-UHFFFAOYSA-M
Synonyms
MK-2894 (sodium salt)
MK-2894 Sodium
MK-2894 sodium salt
sodium;4-[1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate
MK-2894 Na salt
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
117.19
TPSA
69.23
LogP / Solubility
WLOGP
1.76
MLOGP
1.59
XLogP3
1.76
Consensus LogP
1.7
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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