SB20-0879 Screening compound: 1-[(2S)-2-({4-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-1H-pyrrol-1-yl]-3-phenyl-1-propanone

SB20-0879 Screening compound: 1-[(2S)-2-({4-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-1H-pyrrol-1-yl]-3-phenyl-1-propanone
SB20-0879 Screening compound: 1-[(2S)-2-({4-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-1H-pyrrol-1-yl]-3-phenyl-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB20-0879
1-[(2S)-2-({4-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-1H-pyrrol-1-yl]-3-phenyl-1-propanone

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

SB20-0879

Molecular Formula

C26H29N5O2 (C26 H29 N5 O2)

Compound Name

1-[(2S)-2-({4-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-1H-pyrrol-1-yl]-3-phenyl-1-propanone

IUPAC name

3-phenyl-1-[(2S)-2-{[4-(1234-tetrahydroisoquinoline-2-carbonyl)-1H-123-triazol-1-yl]methyl}pyrrolidin-1-yl]propan-1-one

SMILES

O=C(CCc1ccccc1)N1[C@H](Cn2nnc(C(N(CC3)Cc4c3cccc4)=O)c2)CCC1

InChI

InChI=1S/C26H29N5O2/c32-25(13-12-20-7-2-1-3-8-20)31-15-6-11-23(31)18-30-19-24(27-28-30)26(33)29-16-14-21-9-4-5-10-22(21)17-29/h1-5,7-10,19,23H,6,11-18H2/t23-/m0/s1

InChI Key

RNTJAPGRLUVULR-QHCPKHFHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.208

Distribution Coefficient, logD

3.208

Water Solubility, LogSw

-2.93

Polar Surface Area

59.195

Acid Dissociation Constant (pKa)

23.82

Base Dissociation Constant (pKb)

-1.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.46

SB20-0879 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)

MCE-18 Trends in Medicinal Chemistry (51288 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 SB20-0879 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB20-0879?
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What is the minimum amount of SB20-0879 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB20-0879
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB20-0879
  • 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 SB20-0879 available by request