8009-8381 Screening compound: 2-({5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-[4-(trifluoromethoxy)phenyl]butanamide

8009-8381 Screening compound: 2-({5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-[4-(trifluoromethoxy)phenyl]butanamide
8009-8381 Screening compound: 2-({5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-[4-(trifluoromethoxy)phenyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-8381
2-({5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-[4-(trifluoromethoxy)phenyl]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

8009-8381

Molecular Formula

C27H22F3N5O2S (C27 H22 F3 N5 O2 S)

Compound Name

2-({5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-N-[4-(trifluoromethoxy)phenyl]butanamide

IUPAC name

2-({5-benzyl-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)-N-[4-(trifluoromethoxy)phenyl]butanamide

SMILES

CCC(C(Nc(cc1)ccc1OC(F)(F)F)=O)Sc1nnc(c(cccc2)c2n2Cc3ccccc3)c2n1

InChI

InChI=1S/C27H22F3N5O2S/c1-2-22(25(36)31-18-12-14-19(15-13-18)37-27(28,29)30)38-26-32-24-23(33-34-26)20-10-6-7-11-21(20)35(24)16-17-8-4-3-5-9-17/h3-15,22H,2,16H2,1H3,(H,31,36)/t22-/m0/s1

InChI Key

VZPCIDVUYKIACC-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD01820637

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.016

Distribution Coefficient, logD

7.016

Water Solubility, LogSw

-5.96

Polar Surface Area

62.006

Acid Dissociation Constant (pKa)

12.03

Base Dissociation Constant (pKb)

1.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.50

8009-8381 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8009-8381 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-8381?
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What is the minimum amount of 8009-8381 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-8381
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-8381
  • 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 8009-8381 available by request