K781-1595 Screening compound: 3-[(2-bromobenzoyl)amino]-N~1~-[2-(1-cyclohexenyl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

K781-1595 Screening compound: 3-[(2-bromobenzoyl)amino]-N~1~-[2-(1-cyclohexenyl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide
K781-1595 Screening compound: 3-[(2-bromobenzoyl)amino]-N~1~-[2-(1-cyclohexenyl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1595
3-[(2-bromobenzoyl)amino]-N~1~-[2-(1-cyclohexenyl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)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

K781-1595

Molecular Formula

C33H35BrN4O3 (C33 H35 BrN4 O3)

Compound Name

3-[(2-bromobenzoyl)amino]-N~1~-[2-(1-cyclohexenyl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

IUPAC name

3-(2-bromobenzamido)-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzamide

SMILES

O=C(c(cc1)cc(NC(c(cccc2)c2Br)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)NCCC1=CCCCC1

InChI

InChI=1S/C33H35BrN4O3/c34-27-10-5-4-9-26(27)33(41)36-28-18-24(32(40)35-16-15-22-7-2-1-3-8-22)13-14-30(28)37-19-23-17-25(21-37)29-11-6-12-31(39)38(29)20-23/h4-7,9-14,18,23,25H,1-3,8,15-17,19-21H2,(H,35,40)(H,36,41)

InChI Key

LKJAQRXIDDWUDR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

615.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.522

Distribution Coefficient, logD

4.803

Water Solubility, LogSw

-5.75

Polar Surface Area

65.929

Acid Dissociation Constant (pKa)

6.77

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.40

K781-1595 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 K781-1595 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1595?
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What is the minimum amount of K781-1595 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1595
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1595
  • 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 K781-1595 available by request