S831-0779 Screening compound: [(3S,4S)-3-[(cyclopropylmethoxy)methyl]-4-(2-pyridyl)tetrahydro-1H-pyrrol-1-yl](1-methyl-1H-imidazol-4-yl)methanone

S831-0779 Screening compound: [(3S,4S)-3-[(cyclopropylmethoxy)methyl]-4-(2-pyridyl)tetrahydro-1H-pyrrol-1-yl](1-methyl-1H-imidazol-4-yl)methanone
S831-0779 Screening compound: [(3S,4S)-3-[(cyclopropylmethoxy)methyl]-4-(2-pyridyl)tetrahydro-1H-pyrrol-1-yl](1-methyl-1H-imidazol-4-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-0779
[(3S,4S)-3-[(cyclopropylmethoxy)methyl]-4-(2-pyridyl)tetrahydro-1H-pyrrol-1-yl](1-methyl-1H-imidazol-4-yl)methanone

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

S831-0779

Molecular Formula

C19H24N4O2 (C19 H24 N4 O2)

Compound Name

[(3S,4S)-3-[(cyclopropylmethoxy)methyl]-4-(2-pyridyl)tetrahydro-1H-pyrrol-1-yl](1-methyl-1H-imidazol-4-yl)methanone

IUPAC name

2-[(3S4S)-4-[(cyclopropylmethoxy)methyl]-1-(1-methyl-1H-imidazole-4-carbonyl)pyrrolidin-3-yl]pyridine

SMILES

Cn1cnc(C(N(C[C@@H]2COCC3CC3)C[C@@H]2c2ncccc2)=O)c1

InChI

InChI=1S/C19H24N4O2/c1-22-10-18(21-13-22)19(24)23-8-15(12-25-11-14-5-6-14)16(9-23)17-4-2-3-7-20-17/h2-4,7,10,13-16H,5-6,8-9,11-12H2,1H3/t15-,16+/m0/s1

InChI Key

PUACVBIBGSXRSS-JKSUJKDBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.090

Distribution Coefficient, logD

1.090

Water Solubility, LogSw

-2.03

Polar Surface Area

47.218

Acid Dissociation Constant (pKa)

24.03

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.63

S831-0779 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S831-0779 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-0779?
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What is the minimum amount of S831-0779 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-0779
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-0779
  • 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 S831-0779 available by request