C549-0813 Screening compound: 5-amino-1-[(3-bromophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

C549-0813 Screening compound: 5-amino-1-[(3-bromophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
C549-0813 Screening compound: 5-amino-1-[(3-bromophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C549-0813
5-amino-1-[(3-bromophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

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

C549-0813

Molecular Formula

C18H18BrN5O2 (C18 H18 BrN5 O2)

Compound Name

5-amino-1-[(3-bromophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

IUPAC name

5-amino-1-[(3-bromophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1H-123-triazole-4-carboxamide

SMILES

COc1ccc(CNC(c2c(N)n(Cc3cccc(Br)c3)nn2)=O)cc1

InChI

InChI=1S/C18H18BrN5O2/c1-26-15-7-5-12(6-8-15)10-21-18(25)16-17(20)24(23-22-16)11-13-3-2-4-14(19)9-13/h2-9H,10-11,20H2,1H3,(H,21,25)

InChI Key

CBYBJBFNDBNQOY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14770086

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.28

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.352

Distribution Coefficient, logD

2.352

Water Solubility, LogSw

-2.86

Polar Surface Area

78.153

Acid Dissociation Constant (pKa)

13.89

Base Dissociation Constant (pKb)

-3.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

C549-0813 in Drug Discovery

Included in Screening Libraries

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C549-0813 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C549-0813?
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What is the minimum amount of C549-0813 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C549-0813
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C549-0813
  • 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 C549-0813 available by request