K781-1822 Screening compound: diethyl 2-[(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)amino]malonate

Chemical Structure Depiction of ChemDiv screening compound K781-1822
diethyl 2-[(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)amino]malonate

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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K781-1822

Molecular Formula

C₃₃H₃₃F₃N₄O₇ (C33 H33 F3 N4 O7)

Compound Name

diethyl 2-[(4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[3-(trifluoromethyl)benzoyl]amino}benzoyl)amino]malonate

IUPAC name

13-diethyl 2-[(4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-3-[3-(trifluoromethyl)benzamido]phenyl)formamido]propanedioate

SMILES

CCOC(C(C(OCC)=O)NC(c(cc1)cc(NC(c2cccc(C(F)(F)F)c2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O)=O

InChI

InChI=1S/C33H33F3N4O7/c1-3-46-31(44)28(32(45)47-4-2)38-30(43)21-11-12-26(24(15-21)37-29(42)20-7-5-8-23(14-20)33(34,35)36)39-16-19-13-22(18-39)25-9-6-10-27(41)40(25)17-19/h5-12,14-15,19,22,28H,3-4,13,16-18H2,1-2H3,(H,37,42)(H,38,43)

InChI Key

XWOUJSGHHITSEJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093976

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

654.64

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.427

Distribution Coefficient, logD

3.999

Water Solubility, LogSw

-4.42

Polar Surface Area

107.027

Acid Dissociation Constant (pK_a)

7.17

Base Dissociation Constant (pK_b)

-0.11

Number of Chiral Centers

2.00

Percent sp³ carbon bonding

36.40

K781-1822 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Eccentric PPI Library (11937 compounds)

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Beyond the Flatland Library sp3 enriched (92988 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
Cancer
Digestive system
Male
Female
Hemic and lymphatic

Targets:

Kinases

References: we are preparing a list of scientific research reports with K781-1822 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1822?
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What is the minimum amount of K781-1822 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K781-1822
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for K781-1822

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 K781-1822 available by request