K781-2088 Screening compound: N~1~-(4-methoxybenzyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[(E)-3-phenyl-2-propenoyl]amino}benzamide

Chemical Structure Depiction of ChemDiv screening compound K781-2088
N~1~-(4-methoxybenzyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[(E)-3-phenyl-2-propenoyl]amino}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

K781-2088

Molecular Formula

C₃₅H₃₄N₄O₄ (C35 H34 N4 O4)

Compound Name

N~1~-(4-methoxybenzyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-3-{[(E)-3-phenyl-2-propenoyl]amino}benzamide

IUPAC name

N-[(4-methoxyphenyl)methyl]-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-3-[(2E)-3-phenylprop-2-enamido]benzamide

SMILES

COc1ccc(CNC(c(cc2)cc(NC(/C=C/c3ccccc3)=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)cc1

InChI

InChI=1S/C35H34N4O4/c1-43-29-14-10-25(11-15-29)20-36-35(42)27-13-16-32(30(19-27)37-33(40)17-12-24-6-3-2-4-7-24)38-21-26-18-28(23-38)31-8-5-9-34(41)39(31)22-26/h2-17,19,26,28H,18,20-23H2,1H3,(H,36,42)(H,37,40)

InChI Key

SFKWLUGIAODRHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15093996

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

574.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.673

Distribution Coefficient, logD

5.665

Water Solubility, LogSw

-5.50

Polar Surface Area

73.226

Acid Dissociation Constant (pK_a)

9.17

Base Dissociation Constant (pK_b)

3.72

Number of Chiral Centers

2.00

Percent sp³ carbon bonding

22.90

K781-2088 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Cancer
Digestive system
Respiratory tract
Otorhinolaryngologic
Male
Female
Hemic and lymphatic
Skin
Cancer
Digestive system
Respiratory tract
Otorhinolaryngologic
Cardiovascular
Metabolic
Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds

Mechanism of action:

PPI modulators

Structure:

Cyclic compounds
Cyclic compounds
3D
Fragments

Targets:

Kinases

References: we are preparing a list of scientific research reports with K781-2088 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-2088?
Check Price and Availability of K781-2088, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.

What is the minimum amount of K781-2088 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K781-2088
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for K781-2088

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 K781-2088 available by request