CAS RN: 716354-86-8
CCR5 antagonist 1
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.20250601 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS716354-86-8
- Purity/Analytical Methods: >99.0%
716354-86-8 / N-tert-butyl-4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
Basic Information
CAS
716354-86-8
Multi CAS
Yes
Molecular Formula
C39H46CLF2N5O3S
Molecular Weight
738.300000
Exact Mass
737.297796
InChI
InChI=1S/C39H46ClF2N5O3S/c1-25-43-34-10-5-6-11-35(34)47(25)30-21-28-12-13-29(22-30)46(28)19-16-39(26-8-7-9-27(41)20-26)14-17-45(18-15-39)37(48)31-23-36(33(42)24-32(31)40)51(49,50)44-38(2,3)4/h5-11,20,23-24,28-30,44H,12-19,21-22H2,1-4H3/t28-,29+,30?
InChIKey
ZYJBOSYROBLSKR-BWMKXQIXSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
21
Fraction Csp3
0.49
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
195.57
TPSA
87.54
LogP / Solubility
WLOGP
7.79
MLOGP
6.92
XLogP3
7.5
Consensus LogP
7.4
Log S (ESOL)
-9.1
Class (ESOL)
Insoluble
Log S (Ali)
-11.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.88
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)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9
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