CAS RN: 1080645-95-9
KX2-391 (Mesylate)
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250806 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1080645-95-9
- Purity/Analytical Methods: >99.0%
1080645-95-9 / N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methanesulfonic acid
Tirbanibulin mesylate | KX2-391 mesylate | KX-01 mesylate
Basic Information
CAS
1080645-95-9
Multi CAS
No
Molecular Formula
C27H33N3O6S
Molecular Weight
527.600000
Exact Mass
527.209007
SMILES
CS(=O)(=O)O.C1COCCN1CCOC2=CC=C(C=C2)C3=CN=C(C=C3)CC(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C26H29N3O3.CH4O3S/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29;1-5(2,3)4/h1-11,20H,12-19H2,(H,28,30);1H3,(H,2,3,4)
InChIKey
JGSYRKUPDSSTCB-UHFFFAOYSA-N
Synonyms
Tirbanibulin mesylate
KX2-391 mesylate
KX-01 mesylate
KX-01 methanesulfonate
KX01 Mesylate
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
141.89
TPSA
118.06
LogP / Solubility
WLOGP
2.82
MLOGP
2.52
XLogP3
2.82
Consensus LogP
2.72
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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