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CAS 115103-85-0 Propanoic acid, 3-[[[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(diMethylaMino)-3-oxopropyl]thio]Methyl]thio]-, sodiuM salt, (E)- molecular structure lightbox
CAS RN: 115103-85-0

Propanoic acid, 3-[[[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(diMethylaMino)-3-oxopropyl]thio]Methyl]thio]-, sodiuM salt, (E)-

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8 package records8 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250824 100mg In stock Shanghai Inquiry
Batchno.20250117 10mg In stock Shanghai Inquiry
Batchno.20260306 1g In stock Shanghai Inquiry
Batchno.20250413 1mg In stock Shanghai Inquiry
Batchno.20251229 250mg In stock Shanghai Inquiry
Batchno.20260516 25mg In stock Shanghai Inquiry
Batchno.20260429 50mg In stock Shanghai Inquiry
Batchno.20250310 5mg In stock Shanghai Inquiry
  • Product code: SSC-014825
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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: ≥95%
  • 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 115103-85-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

115103-85-0 / sodium 3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate

MK-571 sodium | DTXSID5046358 | 4238L635XD

Standard CAS: 115103-85-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115103-85-0
Multi CAS
Yes
Molecular Formula
C26H26ClN2NaO3S2
Molecular Weight
537.100000
Exact Mass
536.097107
SMILES
CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)[O-].[Na+]
InChI
InChI=1S/C26H27ClN2O3S2.Na/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22;/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32);/q;+1/p-1/b10-6+;
InChIKey
XNAYQOBPAXEYLI-AAGWESIMSA-M
Synonyms
MK-571 sodium DTXSID5046358 4238L635XD DTXCID3026358 PROPANOIC ACID, 3-(((3-(2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)((3-(DIMETHYLAMINO)-3-OXOPROPYL)THIO)METHYL)THIO)-, SODIUM SALT, (E)-

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
11
H-bond acceptors
6
Molar refractivity
142.71
TPSA
73.33

LogP / Solubility

WLOGP
2.15
MLOGP
1.93
XLogP3
2.15
Consensus LogP
2.08
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.25
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
No
Log Kp (skin permeation)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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