D461-0001 Screening compound: 6,6,11-trimethyl-9-(methylsulfanyl)-6,11-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one

D461-0001 Screening compound: 6,6,11-trimethyl-9-(methylsulfanyl)-6,11-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one
D461-0001 Screening compound: 6,6,11-trimethyl-9-(methylsulfanyl)-6,11-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D461-0001
6,6,11-trimethyl-9-(methylsulfanyl)-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

D461-0001

Molecular Formula

C17H18N4OS (C17 H18 N4 OS)

Compound Name

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

IUPAC name

9915-trimethyl-13-(methylsulfanyl)-12141517-tetraazatetracyclo[8.7.0.0^{27}.0^{1216}]heptadeca-1(10)2(7)351316-hexaen-11-one

SMILES

CC(C)(Cc1c2cccc1)C1=C2N=C(N(C)N=C2SC)N2C1=O

InChI

InChI=1S/C17H18N4OS/c1-17(2)9-10-7-5-6-8-11(10)13-12(17)14(22)21-15(18-13)20(3)19-16(21)23-4/h5-8H,9H2,1-4H3

InChI Key

JPJDAFRDINMSBO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14829793

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.200

Distribution Coefficient, logD

3.180

Water Solubility, LogSw

-3.42

Polar Surface Area

42.519

Acid Dissociation Constant (pKa)

23.57

Base Dissociation Constant (pKb)

6.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

D461-0001 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D461-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D461-0001?
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What is the minimum amount of D461-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D461-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D461-0001
  • 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 D461-0001 available by request