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CAS 211106-69-3 3-[9-(((3-(carboxypropyl)[4-Methxylphenyl]sulfonyl)aMine)carboxyl]-10-acridiniuMyl)-1-propanesulfonate inner salt molecular structure lightbox
CAS RN: 211106-69-3

3-[9-(((3-(carboxypropyl)[4-Methxylphenyl]sulfonyl)aMine)carboxyl]-10-acridiniuMyl)-1-propanesulfonate inner salt

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250710 5mg / 10mg / 25mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS211106-69-3
  • Purity/Analytical Methods: >99.0%
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211106-69-3 / 3-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate

Standard CAS: 211106-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211106-69-3
Multi CAS
No
Molecular Formula
C28H28N2O8S2
Molecular Weight
584.700000
Exact Mass
584.128708
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCCC(=O)O)C(=O)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)CCCS(=O)(=O)[O-]
InChI
InChI=1S/C28H28N2O8S2/c1-20-13-15-21(16-14-20)40(37,38)30(18-6-12-26(31)32)28(33)27-22-8-2-4-10-24(22)29(17-7-19-39(34,35)36)25-11-5-3-9-23(25)27/h2-5,8-11,13-16H,6-7,12,17-19H2,1H3,(H-,31,32,34,35,36)
InChIKey
VYTOBATYLKBDAR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
20
Fraction Csp3
0.25
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
1
Molar refractivity
147.1
TPSA
152.83

LogP / Solubility

WLOGP
3.22
MLOGP
2.88
XLogP3
3.6
Consensus LogP
3.23
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
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)
-4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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