K781-1791 Screening compound: N~1~-[5-[(4-benzylpiperidino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-2-bromo-5-methoxybenzamide

K781-1791 Screening compound: N~1~-[5-[(4-benzylpiperidino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-2-bromo-5-methoxybenzamide
K781-1791 Screening compound: N~1~-[5-[(4-benzylpiperidino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-2-bromo-5-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1791
N~1~-[5-[(4-benzylpiperidino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-2-bromo-5-methoxybenzamide

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

K781-1791

Molecular Formula

C38H39BrN4O4 (C38 H39 BrN4 O4)

Compound Name

N~1~-[5-[(4-benzylpiperidino)carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)phenyl]-2-bromo-5-methoxybenzamide

IUPAC name

N-[5-(4-benzylpiperidine-1-carbonyl)-2-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}phenyl]-2-bromo-5-methoxybenzamide

SMILES

COc(cc1)cc(C(Nc(cc(cc2)C(N3CCC(Cc4ccccc4)CC3)=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)c1Br

InChI

InChI=1S/C38H39BrN4O4/c1-47-30-11-12-32(39)31(21-30)37(45)40-33-20-28(38(46)41-16-14-26(15-17-41)18-25-6-3-2-4-7-25)10-13-35(33)42-22-27-19-29(24-42)34-8-5-9-36(44)43(34)23-27/h2-13,20-21,26-27,29H,14-19,22-24H2,1H3,(H,40,45)

InChI Key

BPVDIRYZDOMEPI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093963

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

695.66

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.830

Distribution Coefficient, logD

6.751

Water Solubility, LogSw

-5.65

Polar Surface Area

65.403

Acid Dissociation Constant (pKa)

8.10

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

34.20

K781-1791 in Drug Discovery

Included in Screening Libraries

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

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

References: we are preparing a list of scientific research reports with K781-1791 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1791?
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What is the minimum amount of K781-1791 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1791
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1791
  • 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 K781-1791 available by request