D041-0017 Screening compound: 2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

D041-0017 Screening compound: 2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
D041-0017 Screening compound: 2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D041-0017
2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

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

D041-0017

Molecular Formula

C17H14F3N7OS2 (C17 H14 F3 N7 OS2)

Compound Name

2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

IUPAC name

2-({5-methyl-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)-N-[5-(trifluoromethyl)-134-thiadiazol-2-yl]butanamide

SMILES

CCC(C(Nc1nnc(C(F)(F)F)s1)=O)Sc1nnc(c(cccc2)c2n2C)c2n1

InChI

InChI=1S/C17H14F3N7OS2/c1-3-10(13(28)22-16-26-24-14(30-16)17(18,19)20)29-15-21-12-11(23-25-15)8-6-4-5-7-9(8)27(12)2/h4-7,10H,3H2,1-2H3,(H,22,26,28)/t10-/m0/s1

InChI Key

ZJIQUEGNALVMOF-JTQLQIEISA-N

MDL Number (MFCD)

MFCD05996550

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.045

Distribution Coefficient, logD

1.921

Water Solubility, LogSw

-4.04

Polar Surface Area

80.696

Acid Dissociation Constant (pKa)

5.28

Base Dissociation Constant (pKb)

0.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

D041-0017 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D041-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D041-0017?
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What is the minimum amount of D041-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D041-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D041-0017
  • 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 D041-0017 available by request