8016-0845 Screening compound: 11-[4-(4-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

8016-0845 Screening compound: 11-[4-(4-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
8016-0845 Screening compound: 11-[4-(4-chloroanilino)-6-(1-pyrrolidinyl)-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 8016-0845
11-[4-(4-chloroanilino)-6-(1-pyrrolidinyl)-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

8016-0845

Molecular Formula

C24H26ClN7O (C24 H26 ClN7 O)

Compound Name

11-[4-(4-chloroanilino)-6-(1-pyrrolidinyl)-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-[(4-chlorophenyl)amino]-6-(pyrrolidin-1-yl)-135-triazin-2-yl}-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-6-one

SMILES

O=C1N(CC(CC2C3)CN3c3nc(N4CCCC4)nc(Nc(cc4)ccc4Cl)n3)C2=CC=C1

InChI

InChI=1S/C24H26ClN7O/c25-18-6-8-19(9-7-18)26-22-27-23(30-10-1-2-11-30)29-24(28-22)31-13-16-12-17(15-31)20-4-3-5-21(33)32(20)14-16/h3-9,16-17H,1-2,10-15H2,(H,26,27,28,29)

InChI Key

XSDGEAHIOMIJKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05260115

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.97

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

6.333

Distribution Coefficient, logD

6.333

Water Solubility, LogSw

-6.42

Polar Surface Area

60.975

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

4.05

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

41.67

8016-0845 in Drug Discovery

Included in Screening Libraries

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 8016-0845 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0845?
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What is the minimum amount of 8016-0845 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0845
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0845
  • 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 8016-0845 available by request