8016-0958 Screening compound: 11-[4-(cyclohexylamino)-6-piperidino-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

8016-0958 Screening compound: 11-[4-(cyclohexylamino)-6-piperidino-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
8016-0958 Screening compound: 11-[4-(cyclohexylamino)-6-piperidino-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0958
11-[4-(cyclohexylamino)-6-piperidino-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-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

8016-0958

Molecular Formula

C25H35N7O (C25 H35 N7 O)

Compound Name

11-[4-(cyclohexylamino)-6-piperidino-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

IUPAC name

11-[4-(cyclohexylamino)-6-(piperidin-1-yl)-135-triazin-2-yl]-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-6-one

SMILES

O=C1N(CC(CC2C3)CN3c3nc(N4CCCCC4)nc(NC4CCCCC4)n3)C2=CC=C1

InChI

InChI=1S/C25H35N7O/c33-22-11-7-10-21-19-14-18(16-32(21)22)15-31(17-19)25-28-23(26-20-8-3-1-4-9-20)27-24(29-25)30-12-5-2-6-13-30/h7,10-11,18-20H,1-6,8-9,12-17H2,(H,26,27,28,29)

InChI Key

ZVXZZJGNTLLYAN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05260202

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.127

Distribution Coefficient, logD

6.127

Water Solubility, LogSw

-5.49

Polar Surface Area

61.657

Acid Dissociation Constant (pKa)

16.33

Base Dissociation Constant (pKb)

4.02

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.00

8016-0958 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

GABA Library (7115 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8016-0958 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0958?
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What is the minimum amount of 8016-0958 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0958
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0958
  • 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 8016-0958 available by request