K781-1964 Screening compound: 3-[(2-bromobenzoyl)amino]-N~1~-(3,4-dimethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

K781-1964 Screening compound: 3-[(2-bromobenzoyl)amino]-N~1~-(3,4-dimethoxyphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide
K781-1964 Screening compound: 3-[(2-bromobenzoyl)amino]-N~1~-(3,4-dimethoxyphenyl)-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 K781-1964
3-[(2-bromobenzoyl)amino]-N~1~-(3,4-dimethoxyphenyl)-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

K781-1964

Molecular Formula

C33H31BrN4O5 (C33 H31 BrN4 O5)

Compound Name

3-[(2-bromobenzoyl)amino]-N~1~-(3,4-dimethoxyphenyl)-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-(34-dimethoxyphenyl)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzamide

SMILES

COc(ccc(NC(c(cc1)cc(NC(c(cccc2)c2Br)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O)c1)c1OC

InChI

InChI=1S/C33H31BrN4O5/c1-42-29-13-11-23(16-30(29)43-2)35-32(40)21-10-12-28(26(15-21)36-33(41)24-6-3-4-7-25(24)34)37-17-20-14-22(19-37)27-8-5-9-31(39)38(27)18-20/h3-13,15-16,20,22H,14,17-19H2,1-2H3,(H,35,40)(H,36,41)

InChI Key

AQXLAIUXJSBWII-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093987

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

643.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.087

Distribution Coefficient, logD

3.798

Water Solubility, LogSw

-4.91

Polar Surface Area

79.834

Acid Dissociation Constant (pKa)

6.13

Base Dissociation Constant (pKb)

0.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.20

K781-1964 in Drug Discovery

Included in Screening Libraries

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 K781-1964 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1964?
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What is the minimum amount of K781-1964 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1964
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1964
  • 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 K781-1964 available by request