D443-0412 Screening compound: propyl 4-(7-bromo-1-benzoxepine-4-amido)benzoate

D443-0412 Screening compound: propyl 4-(7-bromo-1-benzoxepine-4-amido)benzoate
D443-0412 Screening compound: propyl 4-(7-bromo-1-benzoxepine-4-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D443-0412
propyl 4-(7-bromo-1-benzoxepine-4-amido)benzoate

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

D443-0412

Molecular Formula

C21H18BrNO4 (C21 H18 BrNO4)

Compound Name

propyl 4-(7-bromo-1-benzoxepine-4-amido)benzoate

IUPAC name

propyl 4-(7-bromo-1-benzoxepine-4-amido)benzoate

SMILES

CCCOC(c(cc1)ccc1NC(C1=Cc(cc(cc2)Br)c2OC=C1)=O)=O

InChI

InChI=1S/C21H18BrNO4/c1-2-10-27-21(25)14-3-6-18(7-4-14)23-20(24)15-9-11-26-19-8-5-17(22)13-16(19)12-15/h3-9,11-13H,2,10H2,1H3,(H,23,24)

InChI Key

LNKLVLPLMLVBLR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12967736

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.28

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.933

Distribution Coefficient, logD

5.933

Water Solubility, LogSw

-5.59

Polar Surface Area

50.002

Acid Dissociation Constant (pKa)

10.67

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

D443-0412 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

KRAS-Targeted Library (16000 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
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D443-0412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D443-0412?
Check Price and Availability of D443-0412, 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 D443-0412 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D443-0412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D443-0412
  • 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 D443-0412 available by request