C076-0117 Screening compound: 5-(4-fluorophenyl)-7-methyl-4-[4-(propan-2-yloxy)benzoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

C076-0117 Screening compound: 5-(4-fluorophenyl)-7-methyl-4-[4-(propan-2-yloxy)benzoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
C076-0117 Screening compound: 5-(4-fluorophenyl)-7-methyl-4-[4-(propan-2-yloxy)benzoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C076-0117
5-(4-fluorophenyl)-7-methyl-4-[4-(propan-2-yloxy)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

C076-0117

Molecular Formula

C26H25FN2O3 (C26 H25 FN2 O3)

Compound Name

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

IUPAC name

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

SMILES

CC(C)Oc(cc1)ccc1C(N(C1)C(c(cc2)ccc2F)c(cc(C)cc2)c2NC1=O)=O

InChI

InChI=1S/C26H25FN2O3/c1-16(2)32-21-11-7-19(8-12-21)26(31)29-15-24(30)28-23-13-4-17(3)14-22(23)25(29)18-5-9-20(27)10-6-18/h4-14,16,25H,15H2,1-3H3,(H,28,30)/t25-/m0/s1

InChI Key

RAGOEYNQLPSOPO-VWLOTQADSA-N

MDL Number (MFCD)

MFCD04455112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.975

Distribution Coefficient, logD

4.975

Water Solubility, LogSw

-4.58

Polar Surface Area

47.829

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

C076-0117 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Hemic and lymphatic
  • Cardiovascular
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C076-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C076-0117?
Check Price and Availability of C076-0117, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C076-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C076-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C076-0117
  • 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 C076-0117 available by request