Y041-4904 Screening compound: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide

Y041-4904 Screening compound: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide
Y041-4904 Screening compound: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-4904
3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide

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

Y041-4904

Molecular Formula

C22H21N5O4S (C22 H21 N5 O4 S)

Compound Name

3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide

IUPAC name

3-[(3R)-25-dioxo-2345-tetrahydro-1H-14-benzodiazepin-3-yl]-N-{5-[(4-methoxyphenyl)methyl]-134-thiadiazol-2-yl}propanamide

SMILES

COc1ccc(Cc2nnc(NC(CC[C@H](C(Nc3c4cccc3)=O)NC4=O)=O)s2)cc1

InChI

InChI=1S/C22H21N5O4S/c1-31-14-8-6-13(7-9-14)12-19-26-27-22(32-19)25-18(28)11-10-17-21(30)23-16-5-3-2-4-15(16)20(29)24-17/h2-9,17H,10-12H2,1H3,(H,23,30)(H,24,29)(H,25,27,28)/t17-/m1/s1

InChI Key

PJKFSJKZMQROTL-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.976

Distribution Coefficient, logD

2.954

Water Solubility, LogSw

-3.70

Polar Surface Area

105.412

Acid Dissociation Constant (pKa)

8.70

Base Dissociation Constant (pKb)

-2.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

Y041-4904 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with Y041-4904 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-4904?
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What is the minimum amount of Y041-4904 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-4904
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-4904
  • 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 Y041-4904 available by request