Y044-5389 Screening compound: N~2~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide

Y044-5389 Screening compound: N~2~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide
Y044-5389 Screening compound: N~2~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y044-5389
N~2~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide

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

Y044-5389

Molecular Formula

C21H21N3O3 (C21 H21 N3 O3)

Compound Name

N~2~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide

IUPAC name

N-[(23-dihydro-14-benzodioxin-2-yl)methyl]-1H2H3H4H9H-pyrido[34-b]indole-2-carboxamide

SMILES

O=C(NCC1Oc(cccc2)c2OC1)N(CC1)Cc2c1c(cccc1)c1[nH]2

InChI

InChI=1S/C21H21N3O3/c25-21(22-11-14-13-26-19-7-3-4-8-20(19)27-14)24-10-9-16-15-5-1-2-6-17(15)23-18(16)12-24/h1-8,14,23H,9-13H2,(H,22,25)/t14-/m0/s1

InChI Key

SDVWSBBQCGBRBT-AWEZNQCLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.465

Distribution Coefficient, logD

2.465

Water Solubility, LogSw

-2.84

Polar Surface Area

53.221

Acid Dissociation Constant (pKa)

15.67

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.57

Y044-5389 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with Y044-5389 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y044-5389?
Check Price and Availability of Y044-5389, 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 Y044-5389 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y044-5389
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y044-5389
  • 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 Y044-5389 available by request