8016-9444 Screening compound: 4-[({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-(piperidin-1-yl)-1,3,5-triazin-2-amine

8016-9444 Screening compound: 4-[({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
8016-9444 Screening compound: 4-[({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-(piperidin-1-yl)-1,3,5-triazin-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9444
4-[({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-(piperidin-1-yl)-1,3,5-triazin-2-amine

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

8016-9444

Molecular Formula

C17H23N11O2S (C17 H23 N11 O2 S)

Compound Name

4-[({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-(piperidin-1-yl)-1,3,5-triazin-2-amine

IUPAC name

4-[({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)methyl]-6-(piperidin-1-yl)-135-triazin-2-amine

SMILES

Cc(n1Cc(n2C)nnc2SCc2nc(N3CCCCC3)nc(N)n2)ncc1[N+]([O-])=O

InChI

InChI=1S/C17H23N11O2S/c1-11-19-8-14(28(29)30)27(11)9-13-23-24-17(25(13)2)31-10-12-20-15(18)22-16(21-12)26-6-4-3-5-7-26/h8H,3-7,9-10H2,1-2H3,(H2,18,20,21,22)

InChI Key

OXHBBXUSIOUMOF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860475

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.51

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

1.294

Distribution Coefficient, logD

1.269

Water Solubility, LogSw

-1.84

Polar Surface Area

124.451

Acid Dissociation Constant (pKa)

17.34

Base Dissociation Constant (pKb)

6.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.90

8016-9444 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-9444 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8016-9444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9444
  • 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 8016-9444 available by request