CAS RN: 1632484-77-5
Ceritinib D7
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS1632484-77-5
- Purity/Analytical Methods: >99.0%
1632484-77-5 / 5-chloro-2-N-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
Basic Information
CAS
1632484-77-5
Multi CAS
No
Molecular Formula
C28H36ClN5O3S
Molecular Weight
565.200000
Exact Mass
564.266676
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])OC1=C(C=C(C(=C1)C2CCNCC2)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)/i1D3,2D3,17D
InChIKey
VERWOWGGCGHDQE-WFBMWZOZSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
154.16
TPSA
105.24
LogP / Solubility
WLOGP
6.36
MLOGP
5.64
XLogP3
6.4
Consensus LogP
6.13
Log S (ESOL)
-7.07
Class (ESOL)
Insoluble
Log S (Ali)
-8.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.65
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)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5
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![CAS 1633350-04-5 2-(4-phenoxyphenyl)-7-(piperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1633350-04-5.gif)
![CAS 1633350-06-7 7-(1-acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1633350-06-7.gif)
