C096-1245 Screening compound: 3-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C096-1245 Screening compound: 3-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
C096-1245 Screening compound: 3-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C096-1245
3-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-1-oxo-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

C096-1245

Molecular Formula

C27H25N3O5S (C27 H25 N3 O5 S)

Compound Name

3-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

IUPAC name

3-(34-dimethoxyphenyl)-N-(6-methoxy-13-benzothiazol-2-yl)-2-methyl-1-oxo-1234-tetrahydroisoquinoline-4-carboxamide

SMILES

CN(C(C(C(Nc1nc(ccc(OC)c2)c2s1)=O)c1c2cccc1)c(cc1)cc(OC)c1OC)C2=O

InChI

InChI=1S/C27H25N3O5S/c1-30-24(15-9-12-20(34-3)21(13-15)35-4)23(17-7-5-6-8-18(17)26(30)32)25(31)29-27-28-19-11-10-16(33-2)14-22(19)36-27/h5-14,23-24H,1-4H3,(H,28,29,31)

InChI Key

GUIYGOFWHKSPIN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719611

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.302

Distribution Coefficient, logD

4.301

Water Solubility, LogSw

-4.45

Polar Surface Area

71.346

Acid Dissociation Constant (pKa)

9.98

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

C096-1245 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 C096-1245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C096-1245?
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What is the minimum amount of C096-1245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C096-1245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C096-1245
  • 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 C096-1245 available by request