C561-0558 Screening compound: N-[4-(azepane-1-sulfonyl)phenyl]-3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide

C561-0558 Screening compound: N-[4-(azepane-1-sulfonyl)phenyl]-3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
C561-0558 Screening compound: N-[4-(azepane-1-sulfonyl)phenyl]-3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0558
N-[4-(azepane-1-sulfonyl)phenyl]-3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-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

C561-0558

Molecular Formula

C31H37N5O5S (C31 H37 N5 O5 S)

Compound Name

N-[4-(azepane-1-sulfonyl)phenyl]-3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide

IUPAC name

N-[4-(azepane-1-sulfonyl)phenyl]-3-[2-(35-dimethoxyphenyl)-57-dimethylpyrazolo[15-a]pyrimidin-6-yl]propanamide

SMILES

Cc1c(CCC(Nc(cc2)ccc2S(N2CCCCCC2)(=O)=O)=O)c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn12

InChI

InChI=1S/C31H37N5O5S/c1-21-28(22(2)36-30(32-21)20-29(34-36)23-17-25(40-3)19-26(18-23)41-4)13-14-31(37)33-24-9-11-27(12-10-24)42(38,39)35-15-7-5-6-8-16-35/h9-12,17-20H,5-8,13-16H2,1-4H3,(H,33,37)

InChI Key

KIHVHIVEILFEOF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14770226

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

591.73

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.926

Distribution Coefficient, logD

4.895

Water Solubility, LogSw

-4.56

Polar Surface Area

89.728

Acid Dissociation Constant (pKa)

9.94

Base Dissociation Constant (pKb)

6.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.70

C561-0558 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C561-0558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0558?
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What is the minimum amount of C561-0558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0558
  • 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 C561-0558 available by request