C999-0181 Screening compound: 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[3-(methylsulfanyl)phenyl]propanamide

C999-0181 Screening compound: 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[3-(methylsulfanyl)phenyl]propanamide
C999-0181 Screening compound: 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[3-(methylsulfanyl)phenyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C999-0181
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[3-(methylsulfanyl)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

C999-0181

Molecular Formula

C27H30N4OS (C27 H30 N4 OS)

Compound Name

3-[1-(3,4-dimethylphenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]-N-[3-(methylsulfanyl)phenyl]propanamide

IUPAC name

3-[1-(34-dimethylphenyl)-346-trimethyl-1H-pyrazolo[34-b]pyridin-5-yl]-N-[3-(methylsulfanyl)phenyl]propanamide

SMILES

Cc(c1c(C)c(CCC(Nc2cccc(SC)c2)=O)c(C)nc11)nn1-c1cc(C)c(C)cc1

InChI

InChI=1S/C27H30N4OS/c1-16-10-11-22(14-17(16)2)31-27-26(20(5)30-31)18(3)24(19(4)28-27)12-13-25(32)29-21-8-7-9-23(15-21)33-6/h7-11,14-15H,12-13H2,1-6H3,(H,29,32)

InChI Key

YYPULGPJFWVRHO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809745

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.63

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.123

Distribution Coefficient, logD

6.110

Water Solubility, LogSw

-5.78

Polar Surface Area

47.089

Acid Dissociation Constant (pKa)

12.06

Base Dissociation Constant (pKb)

5.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

C999-0181 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C999-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C999-0181?
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What is the minimum amount of C999-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C999-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C999-0181
  • 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 C999-0181 available by request