CAS RN: 1137868-96-2
TAK-960 (hydrochloride)
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.20250311 | 2mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1137868-96-2
- Purity/Analytical Methods: >99.0%
1137868-96-2 / 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;hydrochloride
TAK-960 hydrochloride | TAK-960 (hydrochloride) | TAK 960 hydrochloride
Basic Information
CAS
1137868-96-2
Multi CAS
No
Molecular Formula
C27H35ClF3N7O3
Molecular Weight
598.100000
Exact Mass
597.244200
SMILES
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC.Cl
InChI
InChI=1S/C27H34F3N7O3.ClH/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2;/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34);1H
InChIKey
QZBHDFGFNVMONB-UHFFFAOYSA-N
Synonyms
TAK-960 hydrochloride
TAK-960 (hydrochloride)
TAK 960 hydrochloride
TAK-960 (monohydrochloride)
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
151.46
TPSA
102.93
LogP / Solubility
WLOGP
3.97
MLOGP
3.55
XLogP3
3.97
Consensus LogP
3.83
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
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)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
