C066-1698 Screening compound: 6,7-DIMETHOXY-2-METHYL-3-(3-NITROPHENYL)-1-OXO-1,2,3,4-TETRAHYDROISOQUINOLINE-4-CARBOXYLIC ACID

C066-1698 Screening compound: 6,7-DIMETHOXY-2-METHYL-3-(3-NITROPHENYL)-1-OXO-1,2,3,4-TETRAHYDROISOQUINOLINE-4-CARBOXYLIC ACID
C066-1698 Screening compound: 6,7-DIMETHOXY-2-METHYL-3-(3-NITROPHENYL)-1-OXO-1,2,3,4-TETRAHYDROISOQUINOLINE-4-CARBOXYLIC ACID alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-1698
6,7-DIMETHOXY-2-METHYL-3-(3-NITROPHENYL)-1-OXO-1,2,3,4-TETRAHYDROISOQUINOLINE-4-CARBOXYLIC ACID

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

C066-1698

Molecular Formula

C19H18N2O7 (C19 H18 N2 O7)

Compound Name

6,7-DIMETHOXY-2-METHYL-3-(3-NITROPHENYL)-1-OXO-1,2,3,4-TETRAHYDROISOQUINOLINE-4-CARBOXYLIC ACID

IUPAC name

n/a

SMILES

CN(C(C(C(O)=O)c(cc1OC)c2cc1OC)c1cccc([N+]([O-])=O)c1)C2=O

InChI

InChI=1S/C19H18N2O7/c1-20-17(10-5-4-6-11(7-10)21(25)26)16(19(23)24)12-8-14(27-2)15(28-3)9-13(12)18(20)22/h4-9,16-17H,1-3H3,(H,23,24)

InChI Key

UPASNDJBYUXPHG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14714992

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.36

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.388

Distribution Coefficient, logD

-1.333

Water Solubility, LogSw

-2.09

Polar Surface Area

92.739

Acid Dissociation Constant (pKa)

4.68

Base Dissociation Constant (pKb)

-9.55

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.30

C066-1698 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C066-1698 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-1698?
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What is the minimum amount of C066-1698 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-1698
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-1698
  • 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 C066-1698 available by request