3118-0035 Screening compound: 2-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one

3118-0035 Screening compound: 2-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one
3118-0035 Screening compound: 2-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3118-0035
2-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one

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

3118-0035

Molecular Formula

C27H23N3O2S (C27 H23 N3 O2 S)

Compound Name

2-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-3-phenyl-1,2,3,4-tetrahydroquinazolin-4-one

IUPAC name

2-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-3-phenyl-1234-tetrahydroquinazolin-4-one

SMILES

COc1c(CSc2ncccc2)cc(C(Nc2c3cccc2)N(c2ccccc2)C3=O)cc1

InChI

InChI=1S/C27H23N3O2S/c1-32-24-15-14-19(17-20(24)18-33-25-13-7-8-16-28-25)26-29-23-12-6-5-11-22(23)27(31)30(26)21-9-3-2-4-10-21/h2-17,26,29H,18H2,1H3/t26-/m0/s1

InChI Key

WNLONAODMKLSHK-SANMLTNESA-N

MDL Number (MFCD)

MFCD01613753

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.212

Distribution Coefficient, logD

5.212

Water Solubility, LogSw

-5.06

Polar Surface Area

42.499

Acid Dissociation Constant (pKa)

14.92

Base Dissociation Constant (pKb)

3.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.10

3118-0035 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 3118-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3118-0035?
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What is the minimum amount of 3118-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3118-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3118-0035
  • 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 3118-0035 available by request