D461-0493 Screening compound: 11-isopropyl-6,6-dimethyl-9-(propylsulfanyl)-6,11-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one

D461-0493 Screening compound: 11-isopropyl-6,6-dimethyl-9-(propylsulfanyl)-6,11-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one
D461-0493 Screening compound: 11-isopropyl-6,6-dimethyl-9-(propylsulfanyl)-6,11-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D461-0493
11-isopropyl-6,6-dimethyl-9-(propylsulfanyl)-6,11-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-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

D461-0493

Molecular Formula

C21H26N4OS (C21 H26 N4 OS)

Compound Name

11-isopropyl-6,6-dimethyl-9-(propylsulfanyl)-6,11-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one

IUPAC name

99-dimethyl-15-(propan-2-yl)-13-(propylsulfanyl)-12141517-tetraazatetracyclo[8.7.0.0^{27}.0^{1216}]heptadeca-1(10)2(7)351316-hexaen-11-one

SMILES

CCCSC(N12)=NN(C(C)C)C2=NC(c2c(CC3(C)C)cccc2)=C3C1=O

InChI

InChI=1S/C21H26N4OS/c1-6-11-27-20-23-25(13(2)3)19-22-17-15-10-8-7-9-14(15)12-21(4,5)16(17)18(26)24(19)20/h7-10,13H,6,11-12H2,1-5H3

InChI Key

SLOJGOCHGGFBJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14829949

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.184

Distribution Coefficient, logD

5.164

Water Solubility, LogSw

-5.03

Polar Surface Area

41.753

Acid Dissociation Constant (pKa)

23.57

Base Dissociation Constant (pKb)

6.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

D461-0493 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D461-0493 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D461-0493?
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What is the minimum amount of D461-0493 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D461-0493
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D461-0493
  • 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 D461-0493 available by request