K781-0342 Screening compound: ethyl 1-[3-[(2-bromo-5-methoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]-4-piperidinecarboxylate

K781-0342 Screening compound: ethyl 1-[3-[(2-bromo-5-methoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]-4-piperidinecarboxylate
K781-0342 Screening compound: ethyl 1-[3-[(2-bromo-5-methoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]-4-piperidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-0342
ethyl 1-[3-[(2-bromo-5-methoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]-4-piperidinecarboxylate

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

K781-0342

Molecular Formula

C34H37BrN4O6 (C34 H37 BrN4 O6)

Compound Name

ethyl 1-[3-[(2-bromo-5-methoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]-4-piperidinecarboxylate

IUPAC name

ethyl 1-[3-(2-bromo-5-methoxybenzamido)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzoyl]piperidine-4-carboxylate

SMILES

CCOC(C(CC1)CCN1C(c(cc1)cc(NC(c(cc(cc2)OC)c2Br)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O)=O

InChI

InChI=1S/C34H37BrN4O6/c1-3-45-34(43)22-11-13-37(14-12-22)33(42)23-7-10-30(28(16-23)36-32(41)26-17-25(44-2)8-9-27(26)35)38-18-21-15-24(20-38)29-5-4-6-31(40)39(29)19-21/h4-10,16-17,21-22,24H,3,11-15,18-20H2,1-2H3,(H,36,41)

InChI Key

UNYRGQVOFDRGEI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112863

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

677.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.772

Distribution Coefficient, logD

4.693

Water Solubility, LogSw

-4.40

Polar Surface Area

86.428

Acid Dissociation Constant (pKa)

8.10

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

41.20

K781-0342 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K781-0342 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-0342?
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What is the minimum amount of K781-0342 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-0342
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-0342
  • 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 K781-0342 available by request