C663-0702 Screening compound: methyl 2-({4-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoate

C663-0702 Screening compound: methyl 2-({4-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoate
C663-0702 Screening compound: methyl 2-({4-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0702
methyl 2-({4-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoate

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

C663-0702

Molecular Formula

C17H17N5O2S2 (C17 H17 N5 O2 S2)

Compound Name

methyl 2-({4-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoate

IUPAC name

methyl 2-({4-phenyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-124-triazol-3-yl}sulfanyl)propanoate

SMILES

CC(C(OC)=O)Sc1nnc(CSc2ncccn2)n1-c1ccccc1

InChI

InChI=1S/C17H17N5O2S2/c1-12(15(23)24-2)26-17-21-20-14(11-25-16-18-9-6-10-19-16)22(17)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/t12-/m0/s1

InChI Key

CJZYABGPIDFUAD-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD04473557

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.412

Distribution Coefficient, logD

2.411

Water Solubility, LogSw

-2.44

Polar Surface Area

65.291

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

4.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.50

C663-0702 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

BRD4 Targeted Library (4534 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
  • Others

References: we are preparing a list of scientific research reports with C663-0702 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0702?
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What is the minimum amount of C663-0702 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0702
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0702
  • 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 C663-0702 available by request