8013-4034 Screening compound: N~10~-(1-adamantylmethyl)-11-chloro-7-(trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline-10-carboxamide

8013-4034 Screening compound: N~10~-(1-adamantylmethyl)-11-chloro-7-(trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline-10-carboxamide
8013-4034 Screening compound: N~10~-(1-adamantylmethyl)-11-chloro-7-(trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline-10-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4034
N~10~-(1-adamantylmethyl)-11-chloro-7-(trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline-10-carboxamide

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

8013-4034

Molecular Formula

C27H26ClF3N4O (C27 H26 ClF3 N4 O)

Compound Name

N~10~-(1-adamantylmethyl)-11-chloro-7-(trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline-10-carboxamide

IUPAC name

N-[(adamantan-1-yl)methyl]-15-chloro-11-(trifluoromethyl)-121317-triazatetracyclo[8.7.0.0^{27}.0^{1216}]heptadeca-1(17)2(7)35101315-heptaene-14-carboxamide

SMILES

O=C(c1nn2c(C(F)(F)F)c(CCc3c-4cccc3)c4nc2c1Cl)NCC1(CC(C2)C3)CC3CC2C1

InChI

InChI=1S/C27H26ClF3N4O/c28-20-22(25(36)32-13-26-10-14-7-15(11-26)9-16(8-14)12-26)34-35-23(27(29,30)31)19-6-5-17-3-1-2-4-18(17)21(19)33-24(20)35/h1-4,14-16H,5-13H2,(H,32,36)

InChI Key

ANQUYXPPWOVXIS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.98

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.013

Distribution Coefficient, logD

6.994

Water Solubility, LogSw

-6.60

Polar Surface Area

45.921

Acid Dissociation Constant (pKa)

12.52

Base Dissociation Constant (pKb)

6.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

51.90

8013-4034 in Drug Discovery

Included in Screening Libraries

GABA Library (7115 compounds)

Ion Channels Focused Library (26372 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Nervous system
  • Cardiovascular
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • Ion Channels
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8013-4034 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4034?
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What is the minimum amount of 8013-4034 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4034
  • 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 8013-4034 available by request