K623-0179 Screening compound: N~1~-[5-({[2-(benzylsulfanyl)ethyl]amino}carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide

K623-0179 Screening compound: N~1~-[5-({[2-(benzylsulfanyl)ethyl]amino}carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide
K623-0179 Screening compound: N~1~-[5-({[2-(benzylsulfanyl)ethyl]amino}carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K623-0179
N~1~-[5-({[2-(benzylsulfanyl)ethyl]amino}carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide

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

K623-0179

Molecular Formula

C37H40N4O6S (C37 H40 N4 O6 S)

Compound Name

N~1~-[5-({[2-(benzylsulfanyl)ethyl]amino}carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide

IUPAC name

N-[2-(benzylsulfanyl)ethyl]-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-3-(345-trimethoxybenzamido)benzamide

SMILES

COc1cc(C(Nc(cc(cc2)C(NCCSCc3ccccc3)=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)cc(OC)c1OC

InChI

InChI=1S/C37H40N4O6S/c1-45-32-18-27(19-33(46-2)35(32)47-3)37(44)39-29-17-26(36(43)38-14-15-48-23-24-8-5-4-6-9-24)12-13-31(29)40-20-25-16-28(22-40)30-10-7-11-34(42)41(30)21-25/h4-13,17-19,25,28H,14-16,20-23H2,1-3H3,(H,38,43)(H,39,44)

InChI Key

KHIAGNDVICVRTK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656969

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

668.81

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.148

Distribution Coefficient, logD

5.141

Water Solubility, LogSw

-5.05

Polar Surface Area

88.715

Acid Dissociation Constant (pKa)

9.23

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.40

K623-0179 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with K623-0179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K623-0179?
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What is the minimum amount of K623-0179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K623-0179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K623-0179
  • 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 K623-0179 available by request