D481-1026 Screening compound: 4-cyclohexanecarbonyl-2-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

D481-1026 Screening compound: 4-cyclohexanecarbonyl-2-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]
D481-1026 Screening compound: 4-cyclohexanecarbonyl-2-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane] alternative view

Chemical Structure Depiction of ChemDiv screening compound D481-1026
4-cyclohexanecarbonyl-2-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

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

D481-1026

Molecular Formula

C27H35FN4O (C27 H35 FN4 O)

Compound Name

4-cyclohexanecarbonyl-2-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

IUPAC name

(4aS8aR)-4-cyclohexanecarbonyl-2-(4-fluorophenyl)-4a56788a-hexahydro-4H-spiro[[124]triazolo[32-b]quinazoline-91'-cyclohexane]

SMILES

O=C(C1CCCCC1)N1c2nc(-c(cc3)ccc3F)nn2C2(CCCCC2)[C@H]2[C@@H]1CCCC2

InChI

InChI=1S/C27H35FN4O/c28-21-15-13-19(14-16-21)24-29-26-31(25(33)20-9-3-1-4-10-20)23-12-6-5-11-22(23)27(32(26)30-24)17-7-2-8-18-27/h13-16,20,22-23H,1-12,17-18H2/t22-,23+/m0/s1

InChI Key

UXPAKGIEDVNOMH-XZOQPEGZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.6

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.517

Distribution Coefficient, logD

6.517

Water Solubility, LogSw

-5.93

Polar Surface Area

37.808

Acid Dissociation Constant (pKa)

22.64

Base Dissociation Constant (pKb)

-0.29

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.70

D481-1026 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D481-1026 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D481-1026?
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What is the minimum amount of D481-1026 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D481-1026
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D481-1026
  • 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 D481-1026 available by request