D322-0196 Screening compound: 1-[2-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexan]-4-yl]-3-phenylpropan-1-one

D322-0196 Screening compound: 1-[2-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexan]-4-yl]-3-phenylpropan-1-one
D322-0196 Screening compound: 1-[2-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexan]-4-yl]-3-phenylpropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D322-0196
1-[2-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexan]-4-yl]-3-phenylpropan-1-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

D322-0196

Molecular Formula

C30H36N4O2 (C30 H36 N4 O2)

Compound Name

1-[2-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexan]-4-yl]-3-phenylpropan-1-one

IUPAC name

1-[(4aS8aR)-2-(4-methoxyphenyl)-4a56788a-hexahydro-4H-spiro[[124]triazolo[32-b]quinazoline-91'-cyclohexan]-4-yl]-3-phenylpropan-1-one

SMILES

COc(cc1)ccc1-c1nn(C2(CCCCC2)[C@H](CCCC2)[C@H]2N2C(CCc3ccccc3)=O)c2n1

InChI

InChI=1S/C30H36N4O2/c1-36-24-17-15-23(16-18-24)28-31-29-33(27(35)19-14-22-10-4-2-5-11-22)26-13-7-6-12-25(26)30(34(29)32-28)20-8-3-9-21-30/h2,4-5,10-11,15-18,25-26H,3,6-9,12-14,19-21H2,1H3/t25-,26-/m0/s1

InChI Key

IKMDCANUMACAEQ-UIOOFZCWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.64

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.608

Distribution Coefficient, logD

6.608

Water Solubility, LogSw

-5.47

Polar Surface Area

44.632

Acid Dissociation Constant (pKa)

21.86

Base Dissociation Constant (pKb)

-0.28

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

D322-0196 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D322-0196 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0196?
Check Price and Availability of D322-0196, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D322-0196 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0196
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0196
  • 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 D322-0196 available by request