SB23-0890 Screening compound: [(3aS,7aS)-2-(cyclopropylcarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl](3-fluoro-2-pyridyl)methanone

SB23-0890 Screening compound: [(3aS,7aS)-2-(cyclopropylcarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl](3-fluoro-2-pyridyl)methanone
SB23-0890 Screening compound: [(3aS,7aS)-2-(cyclopropylcarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl](3-fluoro-2-pyridyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB23-0890
[(3aS,7aS)-2-(cyclopropylcarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl](3-fluoro-2-pyridyl)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

SB23-0890

Molecular Formula

C20H23FN6O2 (C20 H23 FN6 O2)

Compound Name

[(3aS,7aS)-2-(cyclopropylcarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl](3-fluoro-2-pyridyl)methanone

IUPAC name

2-[(3aS7aS)-2-cyclopropanecarbonyl-7a-(3-methyl-1H-124-triazol-5-yl)-octahydro-1H-pyrrolo[34-c]pyridine-5-carbonyl]-3-fluoropyridine

SMILES

Cc1n[nH]c([C@@](CN(C2)C(C3CC3)=O)(CC3)[C@@H]2CN3C(c(nccc2)c2F)=O)n1

InChI

InChI=1S/C20H23FN6O2/c1-12-23-19(25-24-12)20-6-8-26(18(29)16-15(21)3-2-7-22-16)9-14(20)10-27(11-20)17(28)13-4-5-13/h2-3,7,13-14H,4-6,8-11H2,1H3,(H,23,24,25)/t14-,20-/m1/s1

InChI Key

XJKIWZVVYCSDNW-JLTOFOAXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.818

Distribution Coefficient, logD

0.817

Water Solubility, LogSw

-1.73

Polar Surface Area

77.169

Acid Dissociation Constant (pKa)

10.52

Base Dissociation Constant (pKb)

3.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.00

SB23-0890 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SB23-0890 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB23-0890?
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What is the minimum amount of SB23-0890 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB23-0890
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB23-0890
  • 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 SB23-0890 available by request