8017-5331 Screening compound: ethyl 3-({[1-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinyl]carbonyl}amino)-3-(4-methylphenyl)propanoate

8017-5331 Screening compound: ethyl 3-({[1-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinyl]carbonyl}amino)-3-(4-methylphenyl)propanoate
8017-5331 Screening compound: ethyl 3-({[1-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinyl]carbonyl}amino)-3-(4-methylphenyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5331
ethyl 3-({[1-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinyl]carbonyl}amino)-3-(4-methylphenyl)propanoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8017-5331

Molecular Formula

C30H31ClN2O5 (C30 H31 ClN2 O5)

Compound Name

ethyl 3-({[1-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinyl]carbonyl}amino)-3-(4-methylphenyl)propanoate

IUPAC name

ethyl 3-{[1-(3-chlorophenyl)-77-dimethyl-25-dioxo-125678-hexahydroquinolin-3-yl]formamido}-3-(4-methylphenyl)propanoate

SMILES

CCOC(CC(c1ccc(C)cc1)NC(C1=CC(C(CC(C)(C)C2)=O)=C2N(c2cccc(Cl)c2)C1=O)=O)=O

InChI

InChI=1S/C30H31ClN2O5/c1-5-38-27(35)15-24(19-11-9-18(2)10-12-19)32-28(36)23-14-22-25(16-30(3,4)17-26(22)34)33(29(23)37)21-8-6-7-20(31)13-21/h6-14,24H,5,15-17H2,1-4H3,(H,32,36)/t24-/m0/s1

InChI Key

SJSJDRPNTSXOPE-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD06017688

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.04

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.006

Distribution Coefficient, logD

5.003

Water Solubility, LogSw

-5.23

Polar Surface Area

72.782

Acid Dissociation Constant (pKa)

9.67

Base Dissociation Constant (pKb)

-5.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

8017-5331 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8017-5331 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-5331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5331
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8017-5331 available by request