Y042-5440 Screening compound: 3-[4-oxo-4-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butyl]-1,2,3-benzotriazin-4(3H)-one

Y042-5440 Screening compound: 3-[4-oxo-4-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butyl]-1,2,3-benzotriazin-4(3H)-one
Y042-5440 Screening compound: 3-[4-oxo-4-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butyl]-1,2,3-benzotriazin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-5440
3-[4-oxo-4-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butyl]-1,2,3-benzotriazin-4(3H)-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

Y042-5440

Molecular Formula

C22H21N5O2 (C22 H21 N5 O2)

Compound Name

3-[4-oxo-4-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butyl]-1,2,3-benzotriazin-4(3H)-one

IUPAC name

3-(4-oxo-4-{1H2H3H4H5H-pyrido[43-b]indol-2-yl}butyl)-34-dihydro-123-benzotriazin-4-one

SMILES

O=C(CCCN1N=Nc(cccc2)c2C1=O)N(CC1)Cc2c1[nH]c1c2cccc1

InChI

InChI=1S/C22H21N5O2/c28-21(10-5-12-27-22(29)16-7-2-4-9-20(16)24-25-27)26-13-11-19-17(14-26)15-6-1-3-8-18(15)23-19/h1-4,6-9,23H,5,10-14H2

InChI Key

DOKFPUTZVZGOSM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD20537135

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.007

Distribution Coefficient, logD

2.007

Water Solubility, LogSw

-2.93

Polar Surface Area

67.815

Acid Dissociation Constant (pKa)

18.68

Base Dissociation Constant (pKb)

-0.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.27

References: we are preparing a list of scientific research reports with Y042-5440 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-5440?
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What is the minimum amount of Y042-5440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-5440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-5440
  • 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 Y042-5440 available by request