Y041-4939 Screening compound: 3-{1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl}-3,4-dihydro-1,2,3-benzotriazin-4-one

Y041-4939 Screening compound: 3-{1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl}-3,4-dihydro-1,2,3-benzotriazin-4-one
Y041-4939 Screening compound: 3-{1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl}-3,4-dihydro-1,2,3-benzotriazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-4939
3-{1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl}-3,4-dihydro-1,2,3-benzotriazin-4-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

Y041-4939

Molecular Formula

C21H23N5O3 (C21 H23 N5 O3)

Compound Name

3-{1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl}-3,4-dihydro-1,2,3-benzotriazin-4-one

IUPAC name

3-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-34-dihydro-123-benzotriazin-4-one

SMILES

C[C@@H](C(N(CC1)CCN1c(cc1)ccc1OC)=O)N1N=Nc(cccc2)c2C1=O

InChI

InChI=1S/C21H23N5O3/c1-15(26-21(28)18-5-3-4-6-19(18)22-23-26)20(27)25-13-11-24(12-14-25)16-7-9-17(29-2)10-8-16/h3-10,15H,11-14H2,1-2H3/t15-/m0/s1

InChI Key

MTJPLAFGQJKYPY-HNNXBMFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.114

Distribution Coefficient, logD

3.113

Water Solubility, LogSw

-3.60

Polar Surface Area

67.190

Acid Dissociation Constant (pKa)

17.48

Base Dissociation Constant (pKb)

4.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

Y041-4939 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

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

Immunological Library (6760 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with Y041-4939 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-4939?
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What is the minimum amount of Y041-4939 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-4939
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-4939
  • 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 Y041-4939 available by request