D122-0095 Screening compound: 5-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

D122-0095 Screening compound: 5-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
D122-0095 Screening compound: 5-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound D122-0095
5-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

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

D122-0095

Molecular Formula

C28H32N6O2 (C28 H32 N6 O2)

Compound Name

5-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

IUPAC name

5-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-3H-[123]triazolo[45-d]pyrimidin-7-ol

SMILES

CC(C)(C)c(cc1)ccc1C(N(CCC1)CC1c1nc(O)c2nnn(Cc3c(C)cccc3)c2n1)=O

InChI

InChI=1S/C28H32N6O2/c1-18-8-5-6-9-20(18)17-34-25-23(31-32-34)26(35)30-24(29-25)21-10-7-15-33(16-21)27(36)19-11-13-22(14-12-19)28(2,3)4/h5-6,8-9,11-14,21H,7,10,15-17H2,1-4H3,(H,29,30,35)/t21-/m0/s1

InChI Key

STHNGHFLDSSXIE-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14812201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.990

Distribution Coefficient, logD

4.186

Water Solubility, LogSw

-4.41

Polar Surface Area

79.135

Acid Dissociation Constant (pKa)

6.67

Base Dissociation Constant (pKb)

1.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.30

D122-0095 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

C-Met Library (15277 compounds)

PI3K-Targeted Library (17255 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • Kinases
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D122-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D122-0095?
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What is the minimum amount of D122-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D122-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D122-0095
  • 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 D122-0095 available by request