T842-0100 Screening compound: 1-(3-{3-methyl-3H-imidazo[4,5-c]pyridin-2-yl}pyrrolidine-1-carbonyl)isoquinoline

T842-0100 Screening compound: 1-(3-{3-methyl-3H-imidazo[4,5-c]pyridin-2-yl}pyrrolidine-1-carbonyl)isoquinoline
T842-0100 Screening compound: 1-(3-{3-methyl-3H-imidazo[4,5-c]pyridin-2-yl}pyrrolidine-1-carbonyl)isoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound T842-0100
1-(3-{3-methyl-3H-imidazo[4,5-c]pyridin-2-yl}pyrrolidine-1-carbonyl)isoquinoline

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

T842-0100

Molecular Formula

C21H19N5O (C21 H19 N5 O)

Compound Name

1-(3-{3-methyl-3H-imidazo[4,5-c]pyridin-2-yl}pyrrolidine-1-carbonyl)isoquinoline

IUPAC name

1-(3-{3-methyl-3H-imidazo[45-c]pyridin-2-yl}pyrrolidine-1-carbonyl)isoquinoline

SMILES

Cn1c(cncc2)c2nc1C(CC1)CN1C(c1nccc2ccccc12)=O

InChI

InChI=1S/C21H19N5O/c1-25-18-12-22-9-7-17(18)24-20(25)15-8-11-26(13-15)21(27)19-16-5-3-2-4-14(16)6-10-23-19/h2-7,9-10,12,15H,8,11,13H2,1H3/t15-/m1/s1

InChI Key

PCQOXEOYJIGOHX-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD28121649

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.374

Distribution Coefficient, logD

2.364

Water Solubility, LogSw

-2.39

Polar Surface Area

46.989

Acid Dissociation Constant (pKa)

26.26

Base Dissociation Constant (pKb)

5.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

T842-0100 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Nucleic Acid Ligands (8311 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T842-0100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T842-0100?
Check Price and Availability of T842-0100, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of T842-0100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T842-0100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T842-0100
  • 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 T842-0100 available by request