C906-0830 Screening compound: 4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-(4-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

C906-0830 Screening compound: 4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-(4-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
C906-0830 Screening compound: 4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-(4-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C906-0830
4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-(4-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-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

C906-0830

Molecular Formula

C25H30N4O3S (C25 H30 N4 O3 S)

Compound Name

4-({[3,4-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-(4-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

IUPAC name

4-({[34-dioxo-2-(piperidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-(4-methyl-13-benzothiazol-2-yl)cyclohexane-1-carboxamide

SMILES

Cc1cccc2c1nc(NC(C1CCC(CNC(C(C3=O)=O)=C3N3CCCCC3)CC1)=O)s2

InChI

InChI=1S/C25H30N4O3S/c1-15-6-5-7-18-19(15)27-25(33-18)28-24(32)17-10-8-16(9-11-17)14-26-20-21(23(31)22(20)30)29-12-3-2-4-13-29/h5-7,16-17,26H,2-4,8-14H2,1H3,(H,27,28,32)

InChI Key

ZECJSEJYUFSKJI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14807495

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.856

Distribution Coefficient, logD

4.855

Water Solubility, LogSw

-4.41

Polar Surface Area

74.674

Acid Dissociation Constant (pKa)

10.31

Base Dissociation Constant (pKb)

1.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.00

C906-0830 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C906-0830 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C906-0830?
Check Price and Availability of C906-0830, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C906-0830 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C906-0830
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C906-0830
  • 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 C906-0830 available by request