Y040-5729 Screening compound: 3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

Y040-5729 Screening compound: 3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
Y040-5729 Screening compound: 3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-5729
3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

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

Y040-5729

Molecular Formula

C23H26N4O4 (C23 H26 N4 O4)

Compound Name

3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

IUPAC name

(3R)-3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-2345-tetrahydro-1H-14-benzodiazepine-25-dione

SMILES

COc1cccc(N(CC2)CCN2C(CCC(C(Nc2c3cccc2)=O)NC3=O)=O)c1

InChI

InChI=1S/C23H26N4O4/c1-31-17-6-4-5-16(15-17)26-11-13-27(14-12-26)21(28)10-9-20-23(30)24-19-8-3-2-7-18(19)22(29)25-20/h2-8,15,20H,9-14H2,1H3,(H,24,30)(H,25,29)/t20-/m0/s1

InChI Key

WDGYHCBJELLBAJ-FQEVSTJZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.304

Distribution Coefficient, logD

2.293

Water Solubility, LogSw

-3.10

Polar Surface Area

78.147

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

3.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.78

Y040-5729 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y040-5729 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of Y040-5729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-5729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-5729
  • 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 Y040-5729 available by request