K781-1751 Screening compound: N~1~-(3-acetylphenyl)-3-[(2-bromobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

K781-1751 Screening compound: N~1~-(3-acetylphenyl)-3-[(2-bromobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide
K781-1751 Screening compound: N~1~-(3-acetylphenyl)-3-[(2-bromobenzoyl)amino]-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 K781-1751
N~1~-(3-acetylphenyl)-3-[(2-bromobenzoyl)amino]-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

K781-1751

Molecular Formula

C33H29BrN4O4 (C33 H29 BrN4 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(c1cccc(NC(c(cc2)cc(NC(c(cccc3)c3Br)=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)c1)=O

InChI

InChI=1S/C33H29BrN4O4/c1-20(39)22-6-4-7-25(15-22)35-32(41)23-12-13-30(28(16-23)36-33(42)26-8-2-3-9-27(26)34)37-17-21-14-24(19-37)29-10-5-11-31(40)38(29)18-21/h2-13,15-16,21,24H,14,17-19H2,1H3,(H,35,41)(H,36,42)

InChI Key

KHAZQPLNWNJFDW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093943

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

625.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.293

Distribution Coefficient, logD

4.004

Water Solubility, LogSw

-5.33

Polar Surface Area

78.400

Acid Dissociation Constant (pKa)

6.13

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

21.20

K781-1751 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 K781-1751 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1751?
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What is the minimum amount of K781-1751 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1751
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1751
  • 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 K781-1751 available by request