Y044-4994 Screening compound: 1H-pyrrolo[2,1-c][1,4]benzodiazepine-3,5,11(2H,10H,11aH)-trione

Y044-4994 Screening compound: 1H-pyrrolo[2,1-c][1,4]benzodiazepine-3,5,11(2H,10H,11aH)-trione
Y044-4994 Screening compound: 1H-pyrrolo[2,1-c][1,4]benzodiazepine-3,5,11(2H,10H,11aH)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound Y044-4994
1H-pyrrolo[2,1-c][1,4]benzodiazepine-3,5,11(2H,10H,11aH)-trione

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

Y044-4994

Molecular Formula

C12H10N2O3 (C12 H10 N2 O3)

Compound Name

1H-pyrrolo[2,1-c][1,4]benzodiazepine-3,5,11(2H,10H,11aH)-trione

IUPAC name

39-diazatricyclo[8.4.0.0^{37}]tetradeca-1(14)1012-triene-248-trione

SMILES

O=C(CCC1C(Nc2c3cccc2)=O)N1C3=O

InChI

InChI=1S/C12H10N2O3/c15-10-6-5-9-11(16)13-8-4-2-1-3-7(8)12(17)14(9)10/h1-4,9H,5-6H2,(H,13,16)/t9-/m0/s1

InChI Key

IUNBCPRGTCAEHI-VIFPVBQESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

230.22

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.129

Distribution Coefficient, logD

0.112

Water Solubility, LogSw

-2.18

Polar Surface Area

55.056

Acid Dissociation Constant (pKa)

8.79

Base Dissociation Constant (pKb)

-5.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

Y044-4994 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y044-4994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y044-4994?
Check Price and Availability of Y044-4994, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of Y044-4994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y044-4994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y044-4994
  • 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 Y044-4994 available by request