S031-1172 Screening compound: 1-[3-(cyclopentylamino)-1H-spiro[pyrido[2,3-b]pyrazine-2,3'-pyrrolidin]-1'-yl]-3-(2-methoxyphenyl)propan-1-one

S031-1172 Screening compound: 1-[3-(cyclopentylamino)-1H-spiro[pyrido[2,3-b]pyrazine-2,3'-pyrrolidin]-1'-yl]-3-(2-methoxyphenyl)propan-1-one
S031-1172 Screening compound: 1-[3-(cyclopentylamino)-1H-spiro[pyrido[2,3-b]pyrazine-2,3'-pyrrolidin]-1'-yl]-3-(2-methoxyphenyl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S031-1172
1-[3-(cyclopentylamino)-1H-spiro[pyrido[2,3-b]pyrazine-2,3'-pyrrolidin]-1'-yl]-3-(2-methoxyphenyl)propan-1-one

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

S031-1172

Molecular Formula

C25H31N5O2 (C25 H31 N5 O2)

Compound Name

1-[3-(cyclopentylamino)-1H-spiro[pyrido[2,3-b]pyrazine-2,3'-pyrrolidin]-1'-yl]-3-(2-methoxyphenyl)propan-1-one

IUPAC name

1-[3-(cyclopentylamino)-1H-spiro[pyrido[23-b]pyrazine-23'-pyrrolidin]-1'-yl]-3-(2-methoxyphenyl)propan-1-one

SMILES

COc1c(CCC(N(CC2)CC22Nc(cccn3)c3N=C2NC2CCCC2)=O)cccc1

InChI

InChI=1S/C25H31N5O2/c1-32-21-11-5-2-7-18(21)12-13-22(31)30-16-14-25(17-30)24(27-19-8-3-4-9-19)28-23-20(29-25)10-6-15-26-23/h2,5-7,10-11,15,19,29H,3-4,8-9,12-14,16-17H2,1H3,(H,26,27,28)/t25-/m0/s1

InChI Key

RKQUWLUUZMQFCD-VWLOTQADSA-N

MDL Number (MFCD)

MFCD27617218

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.594

Distribution Coefficient, logD

2.431

Water Solubility, LogSw

-3.68

Polar Surface Area

65.802

Acid Dissociation Constant (pKa)

17.07

Base Dissociation Constant (pKb)

8.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

S031-1172 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Spiro Library (21655 compounds)

TLR-8 ligands Library (674 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Female
  • Skin
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with S031-1172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S031-1172?
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What is the minimum amount of S031-1172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S031-1172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S031-1172
  • 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 S031-1172 available by request