M107-0181 Screening compound: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanamide

M107-0181 Screening compound: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanamide
M107-0181 Screening compound: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M107-0181
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]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

M107-0181

Molecular Formula

C18H17ClF3N5O3S (C18 H17 ClF3 N5 O3 S)

Compound Name

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propanamide

IUPAC name

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(139-trimethyl-26-dioxo-2369-tetrahydro-1H-purin-8-yl)sulfanyl]propanamide

SMILES

Cn1c(SCCC(Nc(cc2)cc(C(F)(F)F)c2Cl)=O)nc(C(N2C)=O)c1N(C)C2=O

InChI

InChI=1S/C18H17ClF3N5O3S/c1-25-14-13(15(29)27(3)17(30)26(14)2)24-16(25)31-7-6-12(28)23-9-4-5-11(19)10(8-9)18(20,21)22/h4-5,8H,6-7H2,1-3H3,(H,23,28)

InChI Key

FHYVSPPGNFUJIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27497054

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.88

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.789

Distribution Coefficient, logD

3.732

Water Solubility, LogSw

-4.27

Polar Surface Area

67.189

Acid Dissociation Constant (pKa)

8.25

Base Dissociation Constant (pKb)

2.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

M107-0181 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with M107-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M107-0181?
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What is the minimum amount of M107-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M107-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M107-0181
  • 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 M107-0181 available by request