8016-2253 Screening compound: methyl 2-({[1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinyl]carbonyl}amino)-3-(1H-indol-3-yl)propanoate

8016-2253 Screening compound: methyl 2-({[1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinyl]carbonyl}amino)-3-(1H-indol-3-yl)propanoate
8016-2253 Screening compound: methyl 2-({[1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinyl]carbonyl}amino)-3-(1H-indol-3-yl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-2253
methyl 2-({[1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinyl]carbonyl}amino)-3-(1H-indol-3-yl)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

8016-2253

Molecular Formula

C30H28ClN3O5 (C30 H28 ClN3 O5)

Compound Name

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

IUPAC name

methyl 2-{[1-(4-chlorophenyl)-77-dimethyl-25-dioxo-125678-hexahydroquinolin-3-yl]formamido}-3-(1H-indol-3-yl)propanoate

SMILES

CC(C)(C1)CC(N(c(cc2)ccc2Cl)C(C(C(NC(Cc2c[nH]c3c2cccc3)C(OC)=O)=O)=C2)=O)=C2C1=O

InChI

InChI=1S/C30H28ClN3O5/c1-30(2)14-25-21(26(35)15-30)13-22(28(37)34(25)19-10-8-18(31)9-11-19)27(36)33-24(29(38)39-3)12-17-16-32-23-7-5-4-6-20(17)23/h4-11,13,16,24,32H,12,14-15H2,1-3H3,(H,33,36)/t24-/m0/s1

InChI Key

XNCBOLWVYADRSQ-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD02905738

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.02

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.079

Distribution Coefficient, logD

4.077

Water Solubility, LogSw

-4.58

Polar Surface Area

83.668

Acid Dissociation Constant (pKa)

9.72

Base Dissociation Constant (pKb)

-3.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.67

8016-2253 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CORONAVIRUS Library (20774 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-2253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-2253?
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What is the minimum amount of 8016-2253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-2253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-2253
  • 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 8016-2253 available by request