C076-0561 Screening compound: 4-(2,5-dichlorobenzoyl)-5-(4-fluorophenyl)-7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

C076-0561 Screening compound: 4-(2,5-dichlorobenzoyl)-5-(4-fluorophenyl)-7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
C076-0561 Screening compound: 4-(2,5-dichlorobenzoyl)-5-(4-fluorophenyl)-7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C076-0561
4-(2,5-dichlorobenzoyl)-5-(4-fluorophenyl)-7-methyl-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

C076-0561

Molecular Formula

C23H17Cl2FN2O2 (C23 H17 Cl2 FN2 O2)

Compound Name

4-(2,5-dichlorobenzoyl)-5-(4-fluorophenyl)-7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

IUPAC name

4-(25-dichlorobenzoyl)-5-(4-fluorophenyl)-7-methyl-2345-tetrahydro-1H-14-benzodiazepin-2-one

SMILES

Cc(cc1)cc(C(c(cc2)ccc2F)N(C2)C(c(cc(cc3)Cl)c3Cl)=O)c1NC2=O

InChI

InChI=1S/C23H17Cl2FN2O2/c1-13-2-9-20-18(10-13)22(14-3-6-16(26)7-4-14)28(12-21(29)27-20)23(30)17-11-15(24)5-8-19(17)25/h2-11,22H,12H2,1H3,(H,27,29)/t22-/m0/s1

InChI Key

NYTFCGYAEBQKCH-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD04455087

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.3

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.578

Distribution Coefficient, logD

5.578

Water Solubility, LogSw

-5.92

Polar Surface Area

41.026

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.00

C076-0561 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C076-0561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C076-0561?
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What is the minimum amount of C076-0561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C076-0561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C076-0561
  • 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 C076-0561 available by request