C076-0137 Screening compound: 7-bromo-4-[2-(3,4-dimethoxyphenyl)acetyl]-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

C076-0137 Screening compound: 7-bromo-4-[2-(3,4-dimethoxyphenyl)acetyl]-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
C076-0137 Screening compound: 7-bromo-4-[2-(3,4-dimethoxyphenyl)acetyl]-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C076-0137
7-bromo-4-[2-(3,4-dimethoxyphenyl)acetyl]-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

C076-0137

Molecular Formula

C25H22BrFN2O4 (C25 H22 BrFN2 O4)

Compound Name

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

IUPAC name

7-bromo-4-[2-(34-dimethoxyphenyl)acetyl]-5-(4-fluorophenyl)-2345-tetrahydro-1H-14-benzodiazepin-2-one

SMILES

COc(ccc(CC(N(C1)C(c(cc2)ccc2F)c(cc(cc2)Br)c2NC1=O)=O)c1)c1OC

InChI

InChI=1S/C25H22BrFN2O4/c1-32-21-10-3-15(11-22(21)33-2)12-24(31)29-14-23(30)28-20-9-6-17(26)13-19(20)25(29)16-4-7-18(27)8-5-16/h3-11,13,25H,12,14H2,1-2H3,(H,28,30)/t25-/m0/s1

InChI Key

BKJGIVCDULWBFO-VWLOTQADSA-N

MDL Number (MFCD)

MFCD04455133

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.393

Distribution Coefficient, logD

4.393

Water Solubility, LogSw

-4.38

Polar Surface Area

55.759

Acid Dissociation Constant (pKa)

11.89

Base Dissociation Constant (pKb)

-2.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

C076-0137 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

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

Macl-GPIb alpha Interaction Library (22969 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epigenetics Focused Set (26518 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:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C076-0137 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C076-0137?
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What is the minimum amount of C076-0137 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C076-0137
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C076-0137
  • 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 C076-0137 available by request