C116-0087 Screening compound: methyl 2-[(2E)-2-methyl-3-phenylprop-2-enamido]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

C116-0087 Screening compound: methyl 2-[(2E)-2-methyl-3-phenylprop-2-enamido]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
C116-0087 Screening compound: methyl 2-[(2E)-2-methyl-3-phenylprop-2-enamido]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C116-0087
methyl 2-[(2E)-2-methyl-3-phenylprop-2-enamido]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

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

C116-0087

Molecular Formula

C21H18N2O4 (C21 H18 N2 O4)

Compound Name

methyl 2-[(2E)-2-methyl-3-phenylprop-2-enamido]-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

IUPAC name

methyl 2-[(2E)-2-methyl-3-phenylprop-2-enamido]-1-oxo-12-dihydroisoquinoline-4-carboxylate

SMILES

C/C(/C(NN(C=C(C(OC)=O)c1c2cccc1)C2=O)=O)=C\c1ccccc1

InChI

InChI=1S/C21H18N2O4/c1-14(12-15-8-4-3-5-9-15)19(24)22-23-13-18(21(26)27-2)16-10-6-7-11-17(16)20(23)25/h3-13H,1-2H3,(H,22,24)

InChI Key

VURMAMDBJHPUDO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14720600

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.702

Distribution Coefficient, logD

2.701

Water Solubility, LogSw

-3.40

Polar Surface Area

63.235

Acid Dissociation Constant (pKa)

9.90

Base Dissociation Constant (pKb)

-9.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

C116-0087 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C116-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C116-0087?
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What is the minimum amount of C116-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C116-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C116-0087
  • 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 C116-0087 available by request