C850-0054 Screening compound: 1-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]adamantane-2-carboxylic acid

C850-0054 Screening compound: 1-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]adamantane-2-carboxylic acid
C850-0054 Screening compound: 1-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]adamantane-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C850-0054
1-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]adamantane-2-carboxylic acid

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

C850-0054

Molecular Formula

C21H29ClN4O3 (C21 H29 ClN4 O3)

Compound Name

1-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]adamantane-2-carboxylic acid

IUPAC name

1-[5-chloro-4-(4-ethylpiperazin-1-yl)-6-oxo-16-dihydropyridazin-1-yl]adamantane-2-carboxylic acid

SMILES

CCN(CC1)CCN1C(C=NN(C1(CC(C2)CC3CC2C1)C3C(O)=O)C1=O)=C1Cl

InChI

InChI=1S/C21H29ClN4O3/c1-2-24-3-5-25(6-4-24)16-12-23-26(19(27)18(16)22)21-10-13-7-14(11-21)9-15(8-13)17(21)20(28)29/h12-15,17H,2-11H2,1H3,(H,28,29)

InChI Key

FCXSZGZWJTZKAH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06601136

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.94

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.199

Distribution Coefficient, logD

-0.137

Water Solubility, LogSw

-2.59

Polar Surface Area

62.090

Acid Dissociation Constant (pKa)

5.07

Base Dissociation Constant (pKb)

5.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

76.20

C850-0054 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 C850-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C850-0054?
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What is the minimum amount of C850-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C850-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C850-0054
  • 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 C850-0054 available by request