Y041-6811 Screening compound: 2-[5,11-dioxo-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-10(5H)-yl]-N~1~-(2-methoxybenzyl)acetamide

Y041-6811 Screening compound: 2-[5,11-dioxo-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-10(5H)-yl]-N~1~-(2-methoxybenzyl)acetamide
Y041-6811 Screening compound: 2-[5,11-dioxo-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-10(5H)-yl]-N~1~-(2-methoxybenzyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-6811
2-[5,11-dioxo-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-10(5H)-yl]-N~1~-(2-methoxybenzyl)acetamide

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

Y041-6811

Molecular Formula

C22H23N3O4 (C22 H23 N3 O4)

Compound Name

2-[5,11-dioxo-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-10(5H)-yl]-N~1~-(2-methoxybenzyl)acetamide

IUPAC name

2-{28-dioxo-39-diazatricyclo[8.4.0.0^{37}]tetradeca-1(14)1012-trien-9-yl}-N-[(2-methoxyphenyl)methyl]acetamide

SMILES

COc1c(CNC(CN(c(cccc2)c2C(N2C3CCC2)=O)C3=O)=O)cccc1

InChI

InChI=1S/C22H23N3O4/c1-29-19-11-5-2-7-15(19)13-23-20(26)14-25-17-9-4-3-8-16(17)21(27)24-12-6-10-18(24)22(25)28/h2-5,7-9,11,18H,6,10,12-14H2,1H3,(H,23,26)/t18-/m0/s1

InChI Key

XPYYUBNLUOGOLW-SFHVURJKSA-N

MDL Number (MFCD)

MFCD27962321

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.346

Distribution Coefficient, logD

1.346

Water Solubility, LogSw

-2.48

Polar Surface Area

64.375

Acid Dissociation Constant (pKa)

13.09

Base Dissociation Constant (pKb)

-1.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.82

Y041-6811 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with Y041-6811 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-6811?
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What is the minimum amount of Y041-6811 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-6811
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-6811
  • 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 Y041-6811 available by request