C999-0454 Screening compound: 3-{1-tert-butyl-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-N-{4-[(pyrrolidin-1-yl)methyl]phenyl}propanamide

C999-0454 Screening compound: 3-{1-tert-butyl-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-N-{4-[(pyrrolidin-1-yl)methyl]phenyl}propanamide
C999-0454 Screening compound: 3-{1-tert-butyl-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-N-{4-[(pyrrolidin-1-yl)methyl]phenyl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C999-0454
3-{1-tert-butyl-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-N-{4-[(pyrrolidin-1-yl)methyl]phenyl}propanamide

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

C999-0454

Molecular Formula

C27H37N5O (C27 H37 N5 O)

Compound Name

3-{1-tert-butyl-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-N-{4-[(pyrrolidin-1-yl)methyl]phenyl}propanamide

IUPAC name

3-{1-tert-butyl-346-trimethyl-1H-pyrazolo[34-b]pyridin-5-yl}-N-{4-[(pyrrolidin-1-yl)methyl]phenyl}propanamide

SMILES

CC(C)(C)n1nc(C)c2c(C)c(CCC(Nc3ccc(CN4CCCC4)cc3)=O)c(C)nc12

InChI

InChI=1S/C27H37N5O/c1-18-23(19(2)28-26-25(18)20(3)30-32(26)27(4,5)6)13-14-24(33)29-22-11-9-21(10-12-22)17-31-15-7-8-16-31/h9-12H,7-8,13-17H2,1-6H3,(H,29,33)

InChI Key

ATDWTWDJIDSYNE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809934

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.62

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.050

Distribution Coefficient, logD

2.039

Water Solubility, LogSw

-4.32

Polar Surface Area

52.154

Acid Dissociation Constant (pKa)

11.67

Base Dissociation Constant (pKb)

9.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

51.90

C999-0454 in Drug Discovery

Included in Screening Libraries

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

Purinergic Library (3321 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C999-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C999-0454?
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What is the minimum amount of C999-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C999-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C999-0454
  • 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 C999-0454 available by request