C076-0804 Screening compound: 4-[2-(2,4-dichlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

C076-0804 Screening compound: 4-[2-(2,4-dichlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
C076-0804 Screening compound: 4-[2-(2,4-dichlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C076-0804
4-[2-(2,4-dichlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

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

C076-0804

Molecular Formula

C23H16Cl2F2N2O3 (C23 H16 Cl2 F2 N2 O3)

Compound Name

4-[2-(2,4-dichlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

IUPAC name

4-[2-(24-dichlorophenoxy)acetyl]-7-fluoro-5-(4-fluorophenyl)-2345-tetrahydro-1H-14-benzodiazepin-2-one

SMILES

O=C(COc(ccc(Cl)c1)c1Cl)N(C1)C(c(cc2)ccc2F)c(cc(cc2)F)c2NC1=O

InChI

InChI=1S/C23H16Cl2F2N2O3/c24-14-3-8-20(18(25)9-14)32-12-22(31)29-11-21(30)28-19-7-6-16(27)10-17(19)23(29)13-1-4-15(26)5-2-13/h1-10,23H,11-12H2,(H,28,30)/t23-/m0/s1

InChI Key

YTXKKERCEXLLPS-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD04455506

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.29

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.814

Distribution Coefficient, logD

4.814

Water Solubility, LogSw

-5.11

Polar Surface Area

48.084

Acid Dissociation Constant (pKa)

11.89

Base Dissociation Constant (pKb)

-2.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.00

C076-0804 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C076-0804 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C076-0804?
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What is the minimum amount of C076-0804 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C076-0804
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C076-0804
  • 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 C076-0804 available by request