Y040-8744 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide

Y040-8744 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide
Y040-8744 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-8744
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide

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

Y040-8744

Molecular Formula

C21H24N4O4 (C21 H24 N4 O4)

Compound Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-4-(4-oxo-34-dihydro-123-benzotriazin-3-yl)butanamide

SMILES

COc(ccc(CCNC(CCCN1N=Nc(cccc2)c2C1=O)=O)c1)c1OC

InChI

InChI=1S/C21H24N4O4/c1-28-18-10-9-15(14-19(18)29-2)11-12-22-20(26)8-5-13-25-21(27)16-6-3-4-7-17(16)23-24-25/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3,(H,22,26)

InChI Key

LEXAQIQMIQTWMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02935591

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.171

Distribution Coefficient, logD

1.171

Water Solubility, LogSw

-2.27

Polar Surface Area

80.485

Acid Dissociation Constant (pKa)

14.38

Base Dissociation Constant (pKb)

-0.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

Y040-8744 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 Y040-8744 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-8744?
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What is the minimum amount of Y040-8744 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-8744
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-8744
  • 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 Y040-8744 available by request