CAS RN: 1028385-32-1
BEZ235 (Tosylate)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260220 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1028385-32-1
- Purity/Analytical Methods: >99.0%
1028385-32-1 / 4-methylbenzenesulfonic acid;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
Dactolisib Tosylate | Dactolisib tosilate | NVP-BEZ235-ANA
Basic Information
CAS
1028385-32-1
Multi CAS
No
Molecular Formula
C37H31N5O4S
Molecular Weight
641.700000
Exact Mass
641.209676
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5
InChI
InChI=1S/C30H23N5O.C7H8O3S/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36;1-6-2-4-7(5-3-6)11(8,9)10/h4-17H,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKey
FWURTHAUPVXZHW-UHFFFAOYSA-N
Synonyms
Dactolisib Tosylate
Dactolisib tosilate
NVP-BEZ235-ANA
Dactolisib tosylate [USAN]
UNII-U54GT9151S
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
35
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
184.19
TPSA
130.87
LogP / Solubility
WLOGP
7.14
MLOGP
6.33
XLogP3
7.14
Consensus LogP
6.87
Log S (ESOL)
-8.6
Class (ESOL)
Insoluble
Log S (Ali)
-9.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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