CAS RN: 1312691-33-0
TAK-659
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.20250929 | 5mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1312691-33-0
- Purity/Analytical Methods: >99.0%
1312691-33-0 / 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
Basic Information
CAS
1312691-33-0
Multi CAS
No
Molecular Formula
C17H21FN6O
Molecular Weight
344.400000
Exact Mass
344.176087
SMILES
CN1C=C(C=N1)C2=NC(=C(C3=C2C(=O)NC3)F)N[C@@H]4CCCC[C@@H]4N
InChI
InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1
InChIKey
MJHOMTRKVMKCNE-NWDGAFQWSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
91.42
TPSA
97.86
LogP / Solubility
WLOGP
1.55
MLOGP
1.38
XLogP3
0.5
Consensus LogP
1.14
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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![CAS 1312693-69-8 3H-Pyrrolo[3,4-c]pyridin-3-one, 4,6-dichloro-7-fluoro-1,2-dihydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1312693-69-8.gif)
