Y043-4129 Screening compound: N~1~-(5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-5-[(3S)-1,2-dithiolan-3-yl]pentanamide

Y043-4129 Screening compound: N~1~-(5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-5-[(3S)-1,2-dithiolan-3-yl]pentanamide
Y043-4129 Screening compound: N~1~-(5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-5-[(3S)-1,2-dithiolan-3-yl]pentanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y043-4129
N~1~-(5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-5-[(3S)-1,2-dithiolan-3-yl]pentanamide

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

Y043-4129

Molecular Formula

C20H25N3O3S2 (C20 H25 N3 O3 S2)

Compound Name

N~1~-(5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl)-5-[(3S)-1,2-dithiolan-3-yl]pentanamide

IUPAC name

N-{28-dioxo-39-diazatricyclo[8.4.0.0^{37}]tetradeca-1(14)1012-trien-13-yl}-5-[(3S)-12-dithiolan-3-yl]pentanamide

SMILES

O=C(CCCCC1SSCC1)Nc(cc1)cc(C(N2C3CCC2)=O)c1NC3=O

InChI

InChI=1S/C20H25N3O3S2/c24-18(6-2-1-4-14-9-11-27-28-14)21-13-7-8-16-15(12-13)20(26)23-10-3-5-17(23)19(25)22-16/h7-8,12,14,17H,1-6,9-11H2,(H,21,24)(H,22,25)/t14-,17?/m0/s1

InChI Key

FJYNDFKPTXAGDQ-MBIQTGHCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.606

Distribution Coefficient, logD

2.527

Water Solubility, LogSw

-3.28

Polar Surface Area

65.484

Acid Dissociation Constant (pKa)

8.10

Base Dissociation Constant (pKb)

-1.20

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.00

Y043-4129 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with Y043-4129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y043-4129?
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What is the minimum amount of Y043-4129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y043-4129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y043-4129
  • 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 Y043-4129 available by request