5471-0031 Screening compound: N-(2-methoxyphenyl)-2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamide

5471-0031 Screening compound: N-(2-methoxyphenyl)-2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamide
5471-0031 Screening compound: N-(2-methoxyphenyl)-2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5471-0031
N-(2-methoxyphenyl)-2-({5-methyl-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

5471-0031

Molecular Formula

C21H21N5O2S (C21 H21 N5 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCC(C(Nc(cccc1)c1OC)=O)Sc1nnc(c(cccc2)c2n2C)c2n1

InChI

InChI=1S/C21H21N5O2S/c1-4-17(20(27)22-14-10-6-8-12-16(14)28-3)29-21-23-19-18(24-25-21)13-9-5-7-11-15(13)26(19)2/h5-12,17H,4H2,1-3H3,(H,22,27)/t17-/m0/s1

InChI Key

FULMTEGSECDPKH-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03487839

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.002

Distribution Coefficient, logD

4.002

Water Solubility, LogSw

-4.17

Polar Surface Area

64.084

Acid Dissociation Constant (pKa)

10.90

Base Dissociation Constant (pKb)

1.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

5471-0031 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 5471-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5471-0031?
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What is the minimum amount of 5471-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5471-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5471-0031
  • 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 5471-0031 available by request