CAS RN: 1217620-38-6
ABT 263-d8
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.20251124 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1217620-38-6
- Purity/Analytical Methods: >99.0%
1217620-38-6 / 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
Basic Information
CAS
1217620-38-6
Multi CAS
No
Molecular Formula
C47H55ClF3N5O6S3
Molecular Weight
982.700000
Exact Mass
981.345724
SMILES
[2H]C1(C(OC(C(N1CC[C@H](CSC2=CC=CC=C2)NC3=C(C=C(C=C3)S(=O)(=O)NC(=O)C4=CC=C(C=C4)N5CCN(CC5)CC6=C(CCC(C6)(C)C)C7=CC=C(C=C7)Cl)S(=O)(=O)C(F)(F)F)([2H])[2H])([2H])[2H])([2H])[2H])[2H]
InChI
InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1/i26D2,27D2,28D2,29D2
InChIKey
JLYAXFNOILIKPP-YSUYZUONSA-N
Computed Properties
Structural Parameters
Heavy atom count
65
Aromatic heavy atom count
24
Fraction Csp3
0.43
Rotatable bonds
16
H-bond acceptors
11
H-bond donors
2
Molar refractivity
251.89
TPSA
128.36
LogP / Solubility
WLOGP
8.83
MLOGP
7.87
XLogP3
9.6
Consensus LogP
8.77
Log S (ESOL)
-10.66
Class (ESOL)
Insoluble
Log S (Ali)
-13.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.25
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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