K781-1414 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-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

K781-1414 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-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
K781-1414 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 K781-1414
N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-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

K781-1414

Molecular Formula

C35H32N4O5 (C35 H32 N4 O5)

Compound Name

N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(23-dihydro-14-benzodioxin-6-yl)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-3-[(2E)-3-phenylprop-2-enamido]benzamide

SMILES

O=C(/C=C/c1ccccc1)Nc(cc(cc1)C(Nc(cc2)cc3c2OCCO3)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O

InChI

InChI=1S/C35H32N4O5/c40-33(14-9-23-5-2-1-3-6-23)37-28-18-25(35(42)36-27-11-13-31-32(19-27)44-16-15-43-31)10-12-30(28)38-20-24-17-26(22-38)29-7-4-8-34(41)39(29)21-24/h1-14,18-19,24,26H,15-17,20-22H2,(H,36,42)(H,37,40)

InChI Key

JYATUICUJHLWKZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02653177

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

588.66

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.997

Distribution Coefficient, logD

4.966

Water Solubility, LogSw

-4.97

Polar Surface Area

80.183

Acid Dissociation Constant (pKa)

8.53

Base Dissociation Constant (pKb)

4.53

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.90

K781-1414 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with K781-1414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1414?
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What is the minimum amount of K781-1414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1414
  • 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 K781-1414 available by request