Y040-2958 Screening compound: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide

Y040-2958 Screening compound: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide
Y040-2958 Screening compound: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-2958
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(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

Y040-2958

Molecular Formula

C23H25N5O3 (C23 H25 N5 O3)

Compound Name

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide

IUPAC name

(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(4-oxo-34-dihydro-123-benzotriazin-3-yl)butanamide

SMILES

CC(C)C(C(NCCc1c[nH]c(cc2)c1cc2OC)=O)N1N=Nc(cccc2)c2C1=O

InChI

InChI=1S/C23H25N5O3/c1-14(2)21(28-23(30)17-6-4-5-7-20(17)26-27-28)22(29)24-11-10-15-13-25-19-9-8-16(31-3)12-18(15)19/h4-9,12-14,21,25H,10-11H2,1-3H3,(H,24,29)/t21-/m0/s1

InChI Key

YDRNQVRUUPFOEQ-NRFANRHFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.051

Distribution Coefficient, logD

4.051

Water Solubility, LogSw

-4.20

Polar Surface Area

81.027

Acid Dissociation Constant (pKa)

14.29

Base Dissociation Constant (pKb)

0.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

Y040-2958 in Drug Discovery

Included in Screening Libraries

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

Indole Derivatives (10091 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • Mimetics
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with Y040-2958 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of Y040-2958 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-2958
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-2958
  • 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 Y040-2958 available by request