K781-1686 Screening compound: N~1~-(5-chloro-2-methylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[(E)-3-phenyl-2-propenoyl]amino}benzamide

K781-1686 Screening compound: N~1~-(5-chloro-2-methylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[(E)-3-phenyl-2-propenoyl]amino}benzamide
K781-1686 Screening compound: N~1~-(5-chloro-2-methylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[(E)-3-phenyl-2-propenoyl]amino}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1686
N~1~-(5-chloro-2-methylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[(E)-3-phenyl-2-propenoyl]amino}benzamide

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

K781-1686

Molecular Formula

C34H31ClN4O3 (C34 H31 ClN4 O3)

Compound Name

N~1~-(5-chloro-2-methylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[(E)-3-phenyl-2-propenoyl]amino}benzamide

IUPAC name

N-(5-chloro-2-methylphenyl)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-3-[(2E)-3-phenylprop-2-enamido]benzamide

SMILES

Cc(ccc(Cl)c1)c1NC(c(cc1)cc(NC(/C=C/c2ccccc2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C34H31ClN4O3/c1-22-10-13-27(35)18-28(22)37-34(42)25-12-14-31(29(17-25)36-32(40)15-11-23-6-3-2-4-7-23)38-19-24-16-26(21-38)30-8-5-9-33(41)39(30)20-24/h2-15,17-18,24,26H,16,19-21H2,1H3,(H,36,40)(H,37,42)

InChI Key

CHSGPDPMGYZDHA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093907

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

579.1

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.680

Distribution Coefficient, logD

6.648

Water Solubility, LogSw

-6.23

Polar Surface Area

63.662

Acid Dissociation Constant (pKa)

8.53

Base Dissociation Constant (pKb)

4.53

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

20.60

K781-1686 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Regenerative Medicine Focused Library (23016 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with K781-1686 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1686?
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What is the minimum amount of K781-1686 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1686
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1686
  • 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 K781-1686 available by request