CAS RN: 1688673-09-7
TAS-115 Methanesulfonic acid salt
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.20250805 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1688673-09-7
- Purity/Analytical Methods: >99.0%
1688673-09-7 / 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide;methanesulfonic acid
Basic Information
CAS
1688673-09-7
Multi CAS
No
Molecular Formula
C28H27FN4O7S2
Molecular Weight
614.700000
Exact Mass
614.130520
SMILES
CNC(=O)C1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)NC(=S)NC(=O)CC4=CC=CC=C4)F.CS(=O)(=O)O
InChI
InChI=1S/C27H23FN4O4S.CH4O3S/c1-29-26(34)19-14-18-21(15-24(19)35-2)30-11-10-22(18)36-23-9-8-17(13-20(23)28)31-27(37)32-25(33)12-16-6-4-3-5-7-16;1-5(2,3)4/h3-11,13-15H,12H2,1-2H3,(H,29,34)(H2,31,32,33,37);1H3,(H,2,3,4)
InChIKey
NUYQWFCUOAVQAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
22
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
4
Molar refractivity
160.14
TPSA
155.95
LogP / Solubility
WLOGP
4.09
MLOGP
3.65
XLogP3
4.09
Consensus LogP
3.94
Log S (ESOL)
-6.16
Class (ESOL)
Insoluble
Log S (Ali)
-7.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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