C138-0607 Screening compound: 3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

C138-0607 Screening compound: 3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
C138-0607 Screening compound: 3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C138-0607
3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-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

C138-0607

Molecular Formula

C29H29FN4O6 (C29 H29 FN4 O6)

Compound Name

3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

IUPAC name

3-(2-fluorophenyl)-67-dimethoxy-2-methyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-1234-tetrahydroisoquinolin-1-one

SMILES

CN(C(C(C(N(CC1)CCN1c(cc1)ccc1[N+]([O-])=O)=O)c(cc1OC)c2cc1OC)c(cccc1)c1F)C2=O

InChI

InChI=1S/C29H29FN4O6/c1-31-27(20-6-4-5-7-23(20)30)26(21-16-24(39-2)25(40-3)17-22(21)28(31)35)29(36)33-14-12-32(13-15-33)18-8-10-19(11-9-18)34(37)38/h4-11,16-17,26-27H,12-15H2,1-3H3

InChI Key

KIQLHDPUDBRFAI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14722062

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.508

Distribution Coefficient, logD

3.508

Water Solubility, LogSw

-3.80

Polar Surface Area

84.239

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

0.39

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.00

C138-0607 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C138-0607 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C138-0607?
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What is the minimum amount of C138-0607 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C138-0607
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C138-0607
  • 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 C138-0607 available by request