K781-1818 Screening compound: N~1~-[2-(benzylsulfinyl)ethyl]-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

Chemical Structure Depiction of ChemDiv screening compound K781-1818
N~1~-[2-(benzylsulfinyl)ethyl]-3-[(3,5-dimethoxybenzoyl)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)

Check Price and Availability

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K781-1818

Molecular Formula

C₃₆H₃₈N₄O₆S (C36 H38 N4 O6 S)

Compound Name

N~1~-[2-(benzylsulfinyl)ethyl]-3-[(3,5-dimethoxybenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

IUPAC name

3-(35-dimethoxybenzamido)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-N-(2-phenylmethanesulfinylethyl)benzamide

SMILES

COc1cc(C(Nc(cc(cc2)C(NCCS(Cc3ccccc3)=O)=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)cc(OC)c1

InChI

InChI=1S/C36H40N4O6S/c1-45-29-16-27(17-30(19-29)46-2)36(43)38-31-18-26(35(42)37-13-14-47(44)23-24-7-4-3-5-8-24)11-12-33(31)39-20-25-15-28(22-39)32-9-6-10-34(41)40(32)21-25/h3-12,16-19,25,28H,13-15,20-23,47H2,1-2H3,(H,37,42)(H,38,43)

InChI Key

CPCVQYNCMTUAMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

654.79

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.170

Distribution Coefficient, logD

4.157

Water Solubility, LogSw

-4.30

Polar Surface Area

95.869

Acid Dissociation Constant (pK_a)

8.93

Base Dissociation Constant (pK_b)

-0.11

Number of Chiral Centers

2.00

Percent sp³ carbon bonding

30.60

K781-1818 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Lipid Metabolism Library (9174 compounds)

Nucleic Acid Ligands (8311 compounds)

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Spiro Library (21655 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Mechanism of action:

PPI modulators
PPI modulators
PPI modulators

Structure:

Cyclic compounds
Cyclic compounds
Cyclic compounds

Therapeutical areas:

Cardiovascular
Metabolic
Infections
Cancer
Musculoskeletal
Nervous system
Hemic and lymphatic
Immune system
Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds
Cancer
Digestive system
Male
Female
Hemic and lymphatic
Cancer
Nervous system
Male
Female
Hemic and lymphatic
Skin
Endocrine

Targets:

Kinases
Phosphatases

References: we are preparing a list of scientific research reports with K781-1818 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1818?
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What is the minimum amount of K781-1818 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K781-1818
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for K781-1818

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 K781-1818 available by request