D443-0812 Screening compound: N-(5-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)-7-methoxy-1-benzoxepine-4-carboxamide

D443-0812 Screening compound: N-(5-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)-7-methoxy-1-benzoxepine-4-carboxamide
D443-0812 Screening compound: N-(5-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)-7-methoxy-1-benzoxepine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D443-0812
N-(5-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)-7-methoxy-1-benzoxepine-4-carboxamide

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

D443-0812

Molecular Formula

C23H16ClF3N2O3S (C23 H16 ClF3 N2 O3 S)

Compound Name

N-(5-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-yl)-7-methoxy-1-benzoxepine-4-carboxamide

IUPAC name

N-(5-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-13-thiazol-2-yl)-7-methoxy-1-benzoxepine-4-carboxamide

SMILES

COc(cc1)cc2c1OC=CC(C(Nc1ncc(Cc(cc3)cc(C(F)(F)F)c3Cl)s1)=O)=C2

InChI

InChI=1S/C23H16ClF3N2O3S/c1-31-16-3-5-20-15(11-16)10-14(6-7-32-20)21(30)29-22-28-12-17(33-22)8-13-2-4-19(24)18(9-13)23(25,26)27/h2-7,9-12H,8H2,1H3,(H,28,29,30)

InChI Key

YILIYFUHYFQNEQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12967687

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.91

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.021

Distribution Coefficient, logD

7.017

Water Solubility, LogSw

-6.48

Polar Surface Area

46.795

Acid Dissociation Constant (pKa)

9.47

Base Dissociation Constant (pKb)

-2.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

D443-0812 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D443-0812 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D443-0812?
Check Price and Availability of D443-0812, 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 D443-0812 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D443-0812
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D443-0812
  • 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 D443-0812 available by request