8013-3083 Screening compound: propan-2-yl 4-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)benzoate

8013-3083 Screening compound: propan-2-yl 4-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)benzoate
8013-3083 Screening compound: propan-2-yl 4-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3083
propan-2-yl 4-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)benzoate

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

8013-3083

Molecular Formula

C24H23N5O3S (C24 H23 N5 O3 S)

Compound Name

propan-2-yl 4-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

propan-2-yl 4-(2-{[5-(prop-2-en-1-yl)-5H-[124]triazino[56-b]indol-3-yl]sulfanyl}acetamido)benzoate

SMILES

CC(C)OC(c(cc1)ccc1NC(CSc1nnc(c(cccc2)c2n2CC=C)c2n1)=O)=O

InChI

InChI=1S/C24H23N5O3S/c1-4-13-29-19-8-6-5-7-18(19)21-22(29)26-24(28-27-21)33-14-20(30)25-17-11-9-16(10-12-17)23(31)32-15(2)3/h4-12,15H,1,13-14H2,2-3H3,(H,25,30)

InChI Key

YAMFEYMKJBMIHE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03765941

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.619

Distribution Coefficient, logD

4.619

Water Solubility, LogSw

-4.30

Polar Surface Area

76.539

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

-0.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

8013-3083 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

SH2 Library (10483 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Endocrine
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • PPI modulators
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8013-3083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3083?
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What is the minimum amount of 8013-3083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3083
  • 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 8013-3083 available by request