C663-0674 Screening compound: 2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

C663-0674 Screening compound: 2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
C663-0674 Screening compound: 2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0674
2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

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

C663-0674

Molecular Formula

C18H15N3O5S (C18 H15 N3 O5 S)

Compound Name

2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

IUPAC name

2-({5-[(2H-13-benzodioxol-5-yloxy)methyl]-4-phenyl-4H-124-triazol-3-yl}sulfanyl)acetic acid

SMILES

OC(CSc1nnc(COc(cc2)cc3c2OCO3)n1-c1ccccc1)=O

InChI

InChI=1S/C18H15N3O5S/c22-17(23)10-27-18-20-19-16(21(18)12-4-2-1-3-5-12)9-24-13-6-7-14-15(8-13)26-11-25-14/h1-8H,9-11H2,(H,22,23)

InChI Key

KACVMPMLMMBIPK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03861413

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.4

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.909

Distribution Coefficient, logD

-1.383

Water Solubility, LogSw

-2.48

Polar Surface Area

78.959

Acid Dissociation Constant (pKa)

4.11

Base Dissociation Constant (pKb)

0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.67

C663-0674 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C663-0674 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0674?
Check Price and Availability of C663-0674, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C663-0674 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0674
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0674
  • 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 C663-0674 available by request