S836-5112 Screening compound: (3S,4S)-1-{[1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}-4-(methoxymethyl)tetrahydro-1H-pyrrole-3-carboxamide

S836-5112 Screening compound: (3S,4S)-1-{[1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}-4-(methoxymethyl)tetrahydro-1H-pyrrole-3-carboxamide
S836-5112 Screening compound: (3S,4S)-1-{[1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}-4-(methoxymethyl)tetrahydro-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S836-5112
(3S,4S)-1-{[1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}-4-(methoxymethyl)tetrahydro-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

S836-5112

Molecular Formula

C19H25N3O4 (C19 H25 N3 O4)

Compound Name

(3S,4S)-1-{[1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]carbonyl}-4-(methoxymethyl)tetrahydro-1H-pyrrole-3-carboxamide

IUPAC name

n/a

SMILES

Cc1cc(C(N(C[C@@H]2COC)C[C@@H]2C(N)=O)=O)c(C)n1Cc1ccco1

InChI

InChI=1S/C19H25N3O4/c1-12-7-16(13(2)22(12)9-15-5-4-6-26-15)19(24)21-8-14(11-25-3)17(10-21)18(20)23/h4-7,14,17H,8-11H2,1-3H3,(H2,20,23)/t14-,17+/m0/s1

InChI Key

XZDYCURSDFHUBD-WMLDXEAASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.807

Distribution Coefficient, logD

0.807

Water Solubility, LogSw

-2.29

Polar Surface Area

69.273

Acid Dissociation Constant (pKa)

14.65

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.40

S836-5112 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Peptidomimetics of Beta-Turn Motifs Library (2153 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S836-5112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S836-5112?
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What is the minimum amount of S836-5112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S836-5112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S836-5112
  • 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 S836-5112 available by request