S571-0191 Screening compound: 1-(3-methoxypropyl)-2,5-dimethyl-N-({1-methyl-2-oxo-1H,2H,3H,4H,4aH,5H,6H-cyclopenta[b]pyridin-4a-yl}methyl)-1H-pyrrole-3-carboxamide

S571-0191 Screening compound: 1-(3-methoxypropyl)-2,5-dimethyl-N-({1-methyl-2-oxo-1H,2H,3H,4H,4aH,5H,6H-cyclopenta[b]pyridin-4a-yl}methyl)-1H-pyrrole-3-carboxamide
S571-0191 Screening compound: 1-(3-methoxypropyl)-2,5-dimethyl-N-({1-methyl-2-oxo-1H,2H,3H,4H,4aH,5H,6H-cyclopenta[b]pyridin-4a-yl}methyl)-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S571-0191
1-(3-methoxypropyl)-2,5-dimethyl-N-({1-methyl-2-oxo-1H,2H,3H,4H,4aH,5H,6H-cyclopenta[b]pyridin-4a-yl}methyl)-1H-pyrrole-3-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

S571-0191

Molecular Formula

C21H31N3O3 (C21 H31 N3 O3)

Compound Name

1-(3-methoxypropyl)-2,5-dimethyl-N-({1-methyl-2-oxo-1H,2H,3H,4H,4aH,5H,6H-cyclopenta[b]pyridin-4a-yl}methyl)-1H-pyrrole-3-carboxamide

IUPAC name

1-(3-methoxypropyl)-25-dimethyl-N-({1-methyl-2-oxo-1H2H3H4H4aH5H6H-cyclopenta[b]pyridin-4a-yl}methyl)-1H-pyrrole-3-carboxamide

SMILES

Cc1cc(C(NCC2(CCC(N3C)=O)C3=CCC2)=O)c(C)n1CCCOC

InChI

InChI=1S/C21H31N3O3/c1-15-13-17(16(2)24(15)11-6-12-27-4)20(26)22-14-21-9-5-7-18(21)23(3)19(25)8-10-21/h7,13H,5-6,8-12,14H2,1-4H3,(H,22,26)/t21-/m0/s1

InChI Key

CENCVQHQZBHTNN-NRFANRHFSA-N

MDL Number (MFCD)

MFCD32224954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.104

Distribution Coefficient, logD

2.104

Water Solubility, LogSw

-2.68

Polar Surface Area

50.960

Acid Dissociation Constant (pKa)

13.90

Base Dissociation Constant (pKb)

-0.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

S571-0191 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S571-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S571-0191?
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What is the minimum amount of S571-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S571-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S571-0191
  • 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 S571-0191 available by request