1186-0652 Screening compound: 7-methyl-5-phenyl-4-[(2E)-3-phenylprop-2-enoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

1186-0652 Screening compound: 7-methyl-5-phenyl-4-[(2E)-3-phenylprop-2-enoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
1186-0652 Screening compound: 7-methyl-5-phenyl-4-[(2E)-3-phenylprop-2-enoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1186-0652
7-methyl-5-phenyl-4-[(2E)-3-phenylprop-2-enoyl]-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

1186-0652

Molecular Formula

C25H22N2O2 (C25 H22 N2 O2)

Compound Name

7-methyl-5-phenyl-4-[(2E)-3-phenylprop-2-enoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

IUPAC name

7-methyl-5-phenyl-4-[(2E)-3-phenylprop-2-enoyl]-2345-tetrahydro-1H-14-benzodiazepin-2-one

SMILES

Cc(cc1)cc(C(c2ccccc2)N(C2)C(/C=C/c3ccccc3)=O)c1NC2=O

InChI

InChI=1S/C25H22N2O2/c1-18-12-14-22-21(16-18)25(20-10-6-3-7-11-20)27(17-23(28)26-22)24(29)15-13-19-8-4-2-5-9-19/h2-16,25H,17H2,1H3,(H,26,28)/t25-/m1/s1

InChI Key

KWHFVKBNPLIVEQ-RUZDIDTESA-N

MDL Number (MFCD)

MFCD01534621

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.777

Distribution Coefficient, logD

4.777

Water Solubility, LogSw

-4.52

Polar Surface Area

40.499

Acid Dissociation Constant (pKa)

13.83

Base Dissociation Constant (pKb)

-2.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.00

1186-0652 in Drug Discovery

Included in Screening Libraries

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

Macl-GPIb alpha Interaction Library (22969 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1186-0652 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1186-0652?
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What is the minimum amount of 1186-0652 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1186-0652
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1186-0652
  • 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 1186-0652 available by request