C125-0003 Screening compound: 2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C125-0003 Screening compound: 2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
C125-0003 Screening compound: 2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C125-0003
2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-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

C125-0003

Molecular Formula

C29H29N3O6S (C29 H29 N3 O6 S)

Compound Name

2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

IUPAC name

2-(34-dimethoxyphenyl)-N-(6-methoxy-13-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

SMILES

COc(cc1)ccc1N(C(C(CC1)C(Nc2nc(ccc(OC)c3)c3s2)=O)c(cc2)cc(OC)c2OC)C1=O

InChI

InChI=1S/C29H29N3O6S/c1-35-19-8-6-18(7-9-19)32-26(33)14-11-21(27(32)17-5-13-23(37-3)24(15-17)38-4)28(34)31-29-30-22-12-10-20(36-2)16-25(22)39-29/h5-10,12-13,15-16,21,27H,11,14H2,1-4H3,(H,30,31,34)

InChI Key

OKNLQWLFHVSCHA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14720853

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.861

Distribution Coefficient, logD

4.859

Water Solubility, LogSw

-4.80

Polar Surface Area

78.790

Acid Dissociation Constant (pKa)

9.77

Base Dissociation Constant (pKb)

1.55

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.60

C125-0003 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 C125-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C125-0003?
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What is the minimum amount of C125-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C125-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C125-0003
  • 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 C125-0003 available by request