C076-0113 Screening compound: 5-(4-fluorophenyl)-7-methyl-4-[4-(piperidine-1-sulfonyl)benzoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

C076-0113 Screening compound: 5-(4-fluorophenyl)-7-methyl-4-[4-(piperidine-1-sulfonyl)benzoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
C076-0113 Screening compound: 5-(4-fluorophenyl)-7-methyl-4-[4-(piperidine-1-sulfonyl)benzoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C076-0113
5-(4-fluorophenyl)-7-methyl-4-[4-(piperidine-1-sulfonyl)benzoyl]-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

C076-0113

Molecular Formula

C28H28FN3O4S (C28 H28 FN3 O4 S)

Compound Name

5-(4-fluorophenyl)-7-methyl-4-[4-(piperidine-1-sulfonyl)benzoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

IUPAC name

5-(4-fluorophenyl)-7-methyl-4-[4-(piperidine-1-sulfonyl)benzoyl]-2345-tetrahydro-1H-14-benzodiazepin-2-one

SMILES

Cc(cc1)cc(C(c(cc2)ccc2F)N(C2)C(c(cc3)ccc3S(N3CCCCC3)(=O)=O)=O)c1NC2=O

InChI

InChI=1S/C28H28FN3O4S/c1-19-5-14-25-24(17-19)27(20-6-10-22(29)11-7-20)32(18-26(33)30-25)28(34)21-8-12-23(13-9-21)37(35,36)31-15-3-2-4-16-31/h5-14,17,27H,2-4,15-16,18H2,1H3,(H,30,33)/t27-/m0/s1

InChI Key

ATRPWHFQMBANQP-MHZLTWQESA-N

MDL Number (MFCD)

MFCD04455109

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.405

Distribution Coefficient, logD

4.405

Water Solubility, LogSw

-4.15

Polar Surface Area

72.737

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C076-0113 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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
  • Antiviral
  • Infections
  • Immune system
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C076-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C076-0113?
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What is the minimum amount of C076-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C076-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C076-0113
  • 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 C076-0113 available by request