K781-1489 Screening compound: (E)-N~1~-(2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-5-{[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)-3-phenyl-2-propenamide

K781-1489 Screening compound: (E)-N~1~-(2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-5-{[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)-3-phenyl-2-propenamide
K781-1489 Screening compound: (E)-N~1~-(2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-5-{[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)-3-phenyl-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1489
(E)-N~1~-(2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-5-{[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)-3-phenyl-2-propenamide

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

K781-1489

Molecular Formula

C38H36N4O3 (C38 H36 N4 O3)

Compound Name

(E)-N~1~-(2-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-5-{[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)-3-phenyl-2-propenamide

IUPAC name

(2E)-N-(2-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-5-(4-phenyl-1236-tetrahydropyridine-1-carbonyl)phenyl)-3-phenylprop-2-enamide

SMILES

O=C(/C=C/c1ccccc1)Nc(cc(cc1)C(N(CC2)CC=C2c2ccccc2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O

InChI

InChI=1S/C38H36N4O3/c43-36(17-14-27-8-3-1-4-9-27)39-33-23-31(38(45)40-20-18-30(19-21-40)29-10-5-2-6-11-29)15-16-35(33)41-24-28-22-32(26-41)34-12-7-13-37(44)42(34)25-28/h1-18,23,28,32H,19-22,24-26H2,(H,39,43)

InChI Key

UHDZYNBOZXWMIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02653208

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

596.73

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.557

Distribution Coefficient, logD

6.556

Water Solubility, LogSw

-6.22

Polar Surface Area

57.646

Acid Dissociation Constant (pKa)

9.89

Base Dissociation Constant (pKb)

-0.02

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

23.70

K781-1489 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with K781-1489 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1489?
Check Price and Availability of K781-1489, 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 K781-1489 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1489
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1489
  • 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 K781-1489 available by request