C076-0631 Screening compound: 4-(4-benzoylbenzoyl)-7-bromo-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

C076-0631 Screening compound: 4-(4-benzoylbenzoyl)-7-bromo-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
C076-0631 Screening compound: 4-(4-benzoylbenzoyl)-7-bromo-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C076-0631
4-(4-benzoylbenzoyl)-7-bromo-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

C076-0631

Molecular Formula

C29H20BrFN2O3 (C29 H20 BrFN2 O3)

Compound Name

4-(4-benzoylbenzoyl)-7-bromo-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

IUPAC name

4-(4-benzoylbenzoyl)-7-bromo-5-(4-fluorophenyl)-2345-tetrahydro-1H-14-benzodiazepin-2-one

SMILES

O=C(c1ccccc1)c(cc1)ccc1C(N(C1)C(c(cc2)ccc2F)c(cc(cc2)Br)c2NC1=O)=O

InChI

InChI=1S/C29H20BrFN2O3/c30-22-12-15-25-24(16-22)27(18-10-13-23(31)14-11-18)33(17-26(34)32-25)29(36)21-8-6-20(7-9-21)28(35)19-4-2-1-3-5-19/h1-16,27H,17H2,(H,32,34)/t27-/m0/s1

InChI Key

XZJUCWUXMFJULQ-MHZLTWQESA-N

MDL Number (MFCD)

MFCD04455217

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.810

Distribution Coefficient, logD

5.810

Water Solubility, LogSw

-6.04

Polar Surface Area

54.493

Acid Dissociation Constant (pKa)

12.12

Base Dissociation Constant (pKb)

-2.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

6.90

C076-0631 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C076-0631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C076-0631?
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What is the minimum amount of C076-0631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C076-0631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C076-0631
  • 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 C076-0631 available by request