K781-1752 Screening compound: methyl 2-{[3-[(2-chlorobenzoyl)amino]-4-(8-oxo-1,5,6,8-tetrahydro-2{H}-1,5-methanopyrido[1,2-{a}][1,5]diazocin-3(4{H})-yl)benzoyl]amino}benzoate

K781-1752 Screening compound: methyl 2-{[3-[(2-chlorobenzoyl)amino]-4-(8-oxo-1,5,6,8-tetrahydro-2{H}-1,5-methanopyrido[1,2-{a}][1,5]diazocin-3(4{H})-yl)benzoyl]amino}benzoate
K781-1752 Screening compound: methyl 2-{[3-[(2-chlorobenzoyl)amino]-4-(8-oxo-1,5,6,8-tetrahydro-2{H}-1,5-methanopyrido[1,2-{a}][1,5]diazocin-3(4{H})-yl)benzoyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1752
methyl 2-{[3-[(2-chlorobenzoyl)amino]-4-(8-oxo-1,5,6,8-tetrahydro-2{H}-1,5-methanopyrido[1,2-{a}][1,5]diazocin-3(4{H})-yl)benzoyl]amino}benzoate

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

K781-1752

Molecular Formula

C33H29ClN4O5 (C33 H29 ClN4 O5)

Compound Name

methyl 2-{[3-[(2-chlorobenzoyl)amino]-4-(8-oxo-1,5,6,8-tetrahydro-2{H}-1,5-methanopyrido[1,2-{a}][1,5]diazocin-3(4{H})-yl)benzoyl]amino}benzoate

IUPAC name

methyl 2-[3-(2-chlorobenzamido)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzamido]benzoate

SMILES

COC(c(cccc1)c1NC(c(cc1)cc(NC(c(cccc2)c2Cl)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O)=O

InChI

InChI=1S/C33H29ClN4O5/c1-43-33(42)24-8-3-5-10-26(24)35-31(40)21-13-14-29(27(16-21)36-32(41)23-7-2-4-9-25(23)34)37-17-20-15-22(19-37)28-11-6-12-30(39)38(28)18-20/h2-14,16,20,22H,15,17-19H2,1H3,(H,35,40)(H,36,41)

InChI Key

OWDVLWXYJKJEOE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093944

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

597.07

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.620

Distribution Coefficient, logD

4.332

Water Solubility, LogSw

-5.73

Polar Surface Area

85.049

Acid Dissociation Constant (pKa)

6.13

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

21.21

K781-1752 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 K781-1752 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1752?
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What is the minimum amount of K781-1752 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1752
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1752
  • 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 K781-1752 available by request