CAS RN: 1216468-02-8
SB-258585 (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.20250310 | 5mg / 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1216468-02-8
- Purity/Analytical Methods: >99.0%
1216468-02-8 / 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride
Basic Information
CAS
1216468-02-8
Multi CAS
No
Molecular Formula
C18H23ClIN3O3S
Molecular Weight
523.800000
Exact Mass
523.019340
SMILES
CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC.Cl
InChI
InChI=1S/C18H22IN3O3S.ClH/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16;/h3-8,13,20H,9-12H2,1-2H3;1H
InChIKey
BFGOZFXMAJBFGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
119.92
TPSA
61.88
LogP / Solubility
WLOGP
3.27
MLOGP
2.92
XLogP3
3.27
Consensus LogP
3.15
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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