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CAS 199293-83-9 NSP-SA-NHS molecular structure lightbox
CAS RN: 199293-83-9

NSP-SA-NHS

  • Product code: SSC-093828
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 199293-83-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry

199293-83-9 / 3-[9-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate

Standard CAS: 199293-83-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199293-83-9
Multi CAS
No
Molecular Formula
C32H31N3O10S2
Molecular Weight
681.700000
Exact Mass
681.145087
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCCC(=O)ON2C(=O)CCC2=O)C(=O)C3=C4C=CC=CC4=[N+](C5=CC=CC=C53)CCCS(=O)(=O)[O-]
InChI
InChI=1S/C32H31N3O10S2/c1-22-13-15-23(16-14-22)47(43,44)34(20-6-12-30(38)45-35-28(36)17-18-29(35)37)32(39)31-24-8-2-4-10-26(24)33(19-7-21-46(40,41)42)27-11-5-3-9-25(27)31/h2-5,8-11,13-16H,6-7,12,17-21H2,1H3
InChIKey
KQFCNGKUXYNDPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
20
Fraction Csp3
0.28
Rotatable bonds
12
H-bond acceptors
10
Molar refractivity
166.64
TPSA
179.21

LogP / Solubility

WLOGP
2.74
MLOGP
2.47
XLogP3
3
Consensus LogP
2.74
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.81
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)
-4.93

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
5

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