C125-0534 Screening compound: N-{3-[ethyl(3-methylphenyl)amino]propyl}-6,7-dimethoxy-2-methyl-1-oxo-3-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C125-0534 Screening compound: N-{3-[ethyl(3-methylphenyl)amino]propyl}-6,7-dimethoxy-2-methyl-1-oxo-3-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C125-0534 Screening compound: N-{3-[ethyl(3-methylphenyl)amino]propyl}-6,7-dimethoxy-2-methyl-1-oxo-3-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C125-0534
N-{3-[ethyl(3-methylphenyl)amino]propyl}-6,7-dimethoxy-2-methyl-1-oxo-3-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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

C125-0534

Molecular Formula

C30H36N4O4 (C30 H36 N4 O4)

Compound Name

N-{3-[ethyl(3-methylphenyl)amino]propyl}-6,7-dimethoxy-2-methyl-1-oxo-3-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

IUPAC name

N-{3-[ethyl(3-methylphenyl)amino]propyl}-67-dimethoxy-2-methyl-1-oxo-3-(pyridin-3-yl)-1234-tetrahydroisoquinoline-4-carboxamide

SMILES

CCN(CCCNC(C(C(c1cnccc1)N1C)c(cc(c(OC)c2)OC)c2C1=O)=O)c1cc(C)ccc1

InChI

InChI=1S/C30H36N4O4/c1-6-34(22-12-7-10-20(2)16-22)15-9-14-32-29(35)27-23-17-25(37-4)26(38-5)18-24(23)30(36)33(3)28(27)21-11-8-13-31-19-21/h7-8,10-13,16-19,27-28H,6,9,14-15H2,1-5H3,(H,32,35)

InChI Key

HDYBRVFIWVSRQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04062981

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.028

Distribution Coefficient, logD

2.996

Water Solubility, LogSw

-2.97

Polar Surface Area

67.712

Acid Dissociation Constant (pKa)

12.60

Base Dissociation Constant (pKb)

6.29

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.70

C125-0534 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • PPI modulators
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C125-0534 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C125-0534?
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What is the minimum amount of C125-0534 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C125-0534
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C125-0534
  • 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 C125-0534 available by request