Y040-9003 Screening compound: 3-(4-cyano-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a][1,3]benzimidazol-2-yl)-N~1~-(3,4-dimethoxyphenethyl)propanamide

Y040-9003 Screening compound: 3-(4-cyano-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a][1,3]benzimidazol-2-yl)-N~1~-(3,4-dimethoxyphenethyl)propanamide
Y040-9003 Screening compound: 3-(4-cyano-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a][1,3]benzimidazol-2-yl)-N~1~-(3,4-dimethoxyphenethyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-9003
3-(4-cyano-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a][1,3]benzimidazol-2-yl)-N~1~-(3,4-dimethoxyphenethyl)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

Y040-9003

Molecular Formula

C26H26N4O4 (C26 H26 N4 O4)

Compound Name

3-(4-cyano-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a][1,3]benzimidazol-2-yl)-N~1~-(3,4-dimethoxyphenethyl)propanamide

IUPAC name

3-{10-cyano-11-methyl-13-oxo-18-diazatricyclo[7.4.0.0^{27}]trideca-246911-pentaen-12-yl}-N-[2-(34-dimethoxyphenyl)ethyl]propanamide

SMILES

CC(C(C#N)=C1N2c(cccc3)c3N1)=C(CCC(NCCc(cc1)cc(OC)c1OC)=O)C2=O

InChI

InChI=1S/C26H26N4O4/c1-16-18(26(32)30-21-7-5-4-6-20(21)29-25(30)19(16)15-27)9-11-24(31)28-13-12-17-8-10-22(33-2)23(14-17)34-3/h4-8,10,14,29H,9,11-13H2,1-3H3,(H,28,31)

InChI Key

PRQPBOQAHSYFEH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09793301

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.923

Distribution Coefficient, logD

1.922

Water Solubility, LogSw

-2.69

Polar Surface Area

82.862

Acid Dissociation Constant (pKa)

8.65

Base Dissociation Constant (pKb)

-2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

Y040-9003 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with Y040-9003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-9003?
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What is the minimum amount of Y040-9003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-9003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-9003
  • 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 Y040-9003 available by request