C138-0655 Screening compound: 4-(4-ETHYLPIPERAZINE-1-CARBONYL)-3-(2-FLUOROPHENYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONE

C138-0655 Screening compound: 4-(4-ETHYLPIPERAZINE-1-CARBONYL)-3-(2-FLUOROPHENYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONE
C138-0655 Screening compound: 4-(4-ETHYLPIPERAZINE-1-CARBONYL)-3-(2-FLUOROPHENYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound C138-0655
4-(4-ETHYLPIPERAZINE-1-CARBONYL)-3-(2-FLUOROPHENYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONE

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

C138-0655

Molecular Formula

C25H30FN3O4 (C25 H30 FN3 O4)

Compound Name

4-(4-ETHYLPIPERAZINE-1-CARBONYL)-3-(2-FLUOROPHENYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONE

IUPAC name

n/a

SMILES

CCN(CC1)CCN1C(C(C(c(cccc1)c1F)N1C)c(cc(c(OC)c2)OC)c2C1=O)=O

InChI

InChI=1S/C25H30FN3O4/c1-5-28-10-12-29(13-11-28)25(31)22-17-14-20(32-3)21(33-4)15-18(17)24(30)27(2)23(22)16-8-6-7-9-19(16)26/h6-9,14-15,22-23H,5,10-13H2,1-4H3

InChI Key

SZEOCXLXDGYTRA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14722085

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.989

Distribution Coefficient, logD

1.580

Water Solubility, LogSw

-2.57

Polar Surface Area

51.134

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

7.59

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.00

C138-0655 in Drug Discovery

Included in Screening Libraries

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

Cardiovascular Library (22201 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C138-0655 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C138-0655?
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What is the minimum amount of C138-0655 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C138-0655
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C138-0655
  • 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 C138-0655 available by request