Y040-2779 Screening compound: 2-{(2S)-2-[2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]propanoyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

Y040-2779 Screening compound: 2-{(2S)-2-[2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]propanoyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid
Y040-2779 Screening compound: 2-{(2S)-2-[2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]propanoyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-2779
2-{(2S)-2-[2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]propanoyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

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

Y040-2779

Molecular Formula

C21H19N3O5 (C21 H19 N3 O5)

Compound Name

2-{(2S)-2-[2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]propanoyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

IUPAC name

2-[(2S)-2-(24-dioxo-1234-tetrahydroquinazolin-3-yl)propanoyl]-1234-tetrahydroisoquinoline-3-carboxylic acid

SMILES

CC(C(N(Cc1c(C2)cccc1)C2C(O)=O)=O)N(C(c(cccc1)c1N1)=O)C1=O

InChI

InChI=1S/C21H19N3O5/c1-12(24-19(26)15-8-4-5-9-16(15)22-21(24)29)18(25)23-11-14-7-3-2-6-13(14)10-17(23)20(27)28/h2-9,12,17H,10-11H2,1H3,(H,22,29)(H,27,28)/t12-,17?/m0/s1

InChI Key

KEJLIXOIQLDOLK-WHUIICBVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.4

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.965

Distribution Coefficient, logD

-1.710

Water Solubility, LogSw

-2.97

Polar Surface Area

84.505

Acid Dissociation Constant (pKa)

3.73

Base Dissociation Constant (pKb)

-3.45

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

23.80

Y040-2779 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

KRAS-Targeted Library (16000 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Antibacterial Compounds Library (13827 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Hemic and lymphatic
  • Cardiovascular
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with Y040-2779 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-2779?
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What is the minimum amount of Y040-2779 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-2779
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-2779
  • 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 Y040-2779 available by request