8009-5955 Screening compound: N-(naphthalen-1-yl)-2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanamide

8009-5955 Screening compound: N-(naphthalen-1-yl)-2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanamide
8009-5955 Screening compound: N-(naphthalen-1-yl)-2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-5955
N-(naphthalen-1-yl)-2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}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

8009-5955

Molecular Formula

C31H27N5OS (C31 H27 N5 OS)

Compound Name

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

IUPAC name

N-(naphthalen-1-yl)-2-{[5-(2-phenylethyl)-5H-[124]triazino[56-b]indol-3-yl]sulfanyl}butanamide

SMILES

CCC(C(Nc1cccc2ccccc12)=O)Sc1nnc(c(cccc2)c2n2CCc3ccccc3)c2n1

InChI

InChI=1S/C31H27N5OS/c1-2-27(30(37)32-25-17-10-14-22-13-6-7-15-23(22)25)38-31-33-29-28(34-35-31)24-16-8-9-18-26(24)36(29)20-19-21-11-4-3-5-12-21/h3-18,27H,2,19-20H2,1H3,(H,32,37)/t27-/m0/s1

InChI Key

HEALJOYBOXJBCB-MHZLTWQESA-N

MDL Number (MFCD)

MFCD01822104

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.65

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.842

Distribution Coefficient, logD

6.842

Water Solubility, LogSw

-6.72

Polar Surface Area

55.079

Acid Dissociation Constant (pKa)

11.64

Base Dissociation Constant (pKb)

0.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.10

8009-5955 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 8009-5955 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-5955?
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What is the minimum amount of 8009-5955 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-5955
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-5955
  • 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 8009-5955 available by request