SB33-0112 Screening compound: N-{(3S,4R)-4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(1-phenylcyclopropyl)carbonyl]tetrahydro-1H-pyrrol-3-yl}-1-cyclopentanecarboxamide

SB33-0112 Screening compound: N-{(3S,4R)-4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(1-phenylcyclopropyl)carbonyl]tetrahydro-1H-pyrrol-3-yl}-1-cyclopentanecarboxamide
SB33-0112 Screening compound: N-{(3S,4R)-4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(1-phenylcyclopropyl)carbonyl]tetrahydro-1H-pyrrol-3-yl}-1-cyclopentanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB33-0112
N-{(3S,4R)-4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(1-phenylcyclopropyl)carbonyl]tetrahydro-1H-pyrrol-3-yl}-1-cyclopentanecarboxamide

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

SB33-0112

Molecular Formula

C23H29N5O2 (C23 H29 N5 O2)

Compound Name

N-{(3S,4R)-4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(1-phenylcyclopropyl)carbonyl]tetrahydro-1H-pyrrol-3-yl}-1-cyclopentanecarboxamide

IUPAC name

N-[(3S4R)-4-(3-methyl-1H-124-triazol-5-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]cyclopentanecarboxamide

SMILES

Cc1n[nH]c([C@@H](CN(C2)C(C3(CC3)c3ccccc3)=O)[C@H]2NC(C2CCCC2)=O)n1

InChI

InChI=1S/C23H29N5O2/c1-15-24-20(27-26-15)18-13-28(14-19(18)25-21(29)16-7-5-6-8-16)22(30)23(11-12-23)17-9-3-2-4-10-17/h2-4,9-10,16,18-19H,5-8,11-14H2,1H3,(H,25,29)(H,24,26,27)/t18-,19-/m1/s1

InChI Key

MNOFJBXHBKOZDJ-RTBURBONSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.52

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

1.929

Distribution Coefficient, logD

1.928

Water Solubility, LogSw

-2.57

Polar Surface Area

75.664

Acid Dissociation Constant (pKa)

10.37

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.52

SB33-0112 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)

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 SB33-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB33-0112?
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What is the minimum amount of SB33-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB33-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB33-0112
  • 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 SB33-0112 available by request