K623-0780 Screening compound: N~4~-[5-{[2-(methylsulfanyl)anilino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]isonicotinamide

K623-0780 Screening compound: N~4~-[5-{[2-(methylsulfanyl)anilino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]isonicotinamide
K623-0780 Screening compound: N~4~-[5-{[2-(methylsulfanyl)anilino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]isonicotinamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K623-0780
N~4~-[5-{[2-(methylsulfanyl)anilino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]isonicotinamide

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

K623-0780

Molecular Formula

C31H29N5O3S (C31 H29 N5 O3 S)

Compound Name

N~4~-[5-{[2-(methylsulfanyl)anilino]carbonyl}-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]isonicotinamide

IUPAC name

N-(5-{[2-(methylsulfanyl)phenyl]carbamoyl}-2-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}phenyl)pyridine-4-carboxamide

SMILES

CSc(cccc1)c1NC(c(cc1)cc(NC(c2ccncc2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C31H29N5O3S/c1-40-28-7-3-2-5-24(28)33-31(39)22-9-10-27(25(16-22)34-30(38)21-11-13-32-14-12-21)35-17-20-15-23(19-35)26-6-4-8-29(37)36(26)18-20/h2-14,16,20,23H,15,17-19H2,1H3,(H,33,39)(H,34,38)

InChI Key

WUFHOZYLTWWVDH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02657205

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.67

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.247

Distribution Coefficient, logD

3.157

Water Solubility, LogSw

-4.25

Polar Surface Area

73.304

Acid Dissociation Constant (pKa)

6.35

Base Dissociation Constant (pKb)

2.35

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.60

K623-0780 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with K623-0780 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K623-0780?
Check Price and Availability of K623-0780, 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 K623-0780 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K623-0780
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K623-0780
  • 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 K623-0780 available by request