Y044-5134 Screening compound: N~1~-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrrol-1-yl)propanamide

Y044-5134 Screening compound: N~1~-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrrol-1-yl)propanamide
Y044-5134 Screening compound: N~1~-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrrol-1-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y044-5134
N~1~-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrrol-1-yl)propanamide

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

Y044-5134

Molecular Formula

C17H17N5O3 (C17 H17 N5 O3)

Compound Name

N~1~-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-3-yl]-3-(1H-pyrrol-1-yl)propanamide

IUPAC name

N-[5-(23-dihydro-14-benzodioxin-2-yl)-1H-124-triazol-3-yl]-3-(1H-pyrrol-1-yl)propanamide

SMILES

O=C(CCn1cccc1)Nc1n[nH]c(C2Oc(cccc3)c3OC2)n1

InChI

InChI=1S/C17H17N5O3/c23-15(7-10-22-8-3-4-9-22)18-17-19-16(20-21-17)14-11-24-12-5-1-2-6-13(12)25-14/h1-6,8-9,14H,7,10-11H2,(H2,18,19,20,21,23)/t14-/m0/s1

InChI Key

VMFMRZCBHQMKOT-AWEZNQCLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.326

Distribution Coefficient, logD

2.218

Water Solubility, LogSw

-2.87

Polar Surface Area

77.533

Acid Dissociation Constant (pKa)

7.95

Base Dissociation Constant (pKb)

-0.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.53

Y044-5134 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 Y044-5134 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y044-5134?
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What is the minimum amount of Y044-5134 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y044-5134
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y044-5134
  • 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 Y044-5134 available by request