C076-0013 Screening compound: 4-(1,3-BENZODIOXOL-5-YLCARBONYL)-5-(4-FLUOROPHENYL)-7-METHYL-1,3,4,5-TETRAHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE

C076-0013 Screening compound: 4-(1,3-BENZODIOXOL-5-YLCARBONYL)-5-(4-FLUOROPHENYL)-7-METHYL-1,3,4,5-TETRAHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE
C076-0013 Screening compound: 4-(1,3-BENZODIOXOL-5-YLCARBONYL)-5-(4-FLUOROPHENYL)-7-METHYL-1,3,4,5-TETRAHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound C076-0013
4-(1,3-BENZODIOXOL-5-YLCARBONYL)-5-(4-FLUOROPHENYL)-7-METHYL-1,3,4,5-TETRAHYDRO-2H-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

C076-0013

Molecular Formula

C24H19FN2O4 (C24 H19 FN2 O4)

Compound Name

4-(1,3-BENZODIOXOL-5-YLCARBONYL)-5-(4-FLUOROPHENYL)-7-METHYL-1,3,4,5-TETRAHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE

IUPAC name

4-(2H-13-benzodioxole-5-carbonyl)-5-(4-fluorophenyl)-7-methyl-2345-tetrahydro-1H-14-benzodiazepin-2-one

SMILES

Cc(cc1)cc(C(c(cc2)ccc2F)N(C2)C(c(cc3)cc4c3OCO4)=O)c1NC2=O

InChI

InChI=1S/C24H19FN2O4/c1-14-2-8-19-18(10-14)23(15-3-6-17(25)7-4-15)27(12-22(28)26-19)24(29)16-5-9-20-21(11-16)31-13-30-20/h2-11,23H,12-13H2,1H3,(H,26,28)/t23-/m0/s1

InChI Key

XUNJQNTWSMZPNC-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD04455013

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.146

Distribution Coefficient, logD

4.146

Water Solubility, LogSw

-4.23

Polar Surface Area

58.141

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.67

C076-0013 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C076-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C076-0013?
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What is the minimum amount of C076-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C076-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C076-0013
  • 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 C076-0013 available by request