P047-0316 Screening compound: ethyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate

P047-0316 Screening compound: ethyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate
P047-0316 Screening compound: ethyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound P047-0316
ethyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate

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

P047-0316

Molecular Formula

C18H26N4O5S (C18 H26 N4 O5 S)

Compound Name

ethyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate

IUPAC name

ethyl 2-[6-(azepane-1-sulfonyl)-3-oxo-2H3H-[124]triazolo[43-a]pyridin-2-yl]butanoate

SMILES

CCC(C(OCC)=O)N1N=C(C=CC(S(N2CCCCCC2)(=O)=O)=C2)N2C1=O

InChI

InChI=1S/C18H26N4O5S/c1-3-15(17(23)27-4-2)22-18(24)21-13-14(9-10-16(21)19-22)28(25,26)20-11-7-5-6-8-12-20/h9-10,13,15H,3-8,11-12H2,1-2H3/t15-/m0/s1

InChI Key

GIJIFPDIFMUCPH-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD27560655

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.49

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.607

Distribution Coefficient, logD

2.607

Water Solubility, LogSw

-2.69

Polar Surface Area

83.985

Acid Dissociation Constant (pKa)

17.13

Base Dissociation Constant (pKb)

2.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.10

P047-0316 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 P047-0316 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P047-0316?
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What is the minimum amount of P047-0316 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P047-0316
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P047-0316
  • 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 P047-0316 available by request