C076-0081 Screening compound: 4-(4-butoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

C076-0081 Screening compound: 4-(4-butoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
C076-0081 Screening compound: 4-(4-butoxybenzoyl)-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 C076-0081
4-(4-butoxybenzoyl)-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

C076-0081

Molecular Formula

C27H27FN2O3 (C27 H27 FN2 O3)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C27H27FN2O3/c1-3-4-15-33-22-12-8-20(9-13-22)27(32)30-17-25(31)29-24-14-5-18(2)16-23(24)26(30)19-6-10-21(28)11-7-19/h5-14,16,26H,3-4,15,17H2,1-2H3,(H,29,31)/t26-/m0/s1

InChI Key

MWFKBEPWXXRVIY-SANMLTNESA-N

MDL Number (MFCD)

MFCD04455078

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.740

Distribution Coefficient, logD

5.740

Water Solubility, LogSw

-5.31

Polar Surface Area

48.444

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

C076-0081 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 C076-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C076-0081?
Check Price and Availability of C076-0081, 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 C076-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C076-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C076-0081
  • 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 C076-0081 available by request