6646-0006 Screening compound: 4-{5-[(carbamoylmethyl)sulfanyl]-1H-1,2,3,4-tetrazol-1-yl}-3-phenylbutanoic acid

6646-0006 Screening compound: 4-{5-[(carbamoylmethyl)sulfanyl]-1H-1,2,3,4-tetrazol-1-yl}-3-phenylbutanoic acid
6646-0006 Screening compound: 4-{5-[(carbamoylmethyl)sulfanyl]-1H-1,2,3,4-tetrazol-1-yl}-3-phenylbutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6646-0006
4-{5-[(carbamoylmethyl)sulfanyl]-1H-1,2,3,4-tetrazol-1-yl}-3-phenylbutanoic 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

6646-0006

Molecular Formula

C13H15N5O3S (C13 H15 N5 O3 S)

Compound Name

4-{5-[(carbamoylmethyl)sulfanyl]-1H-1,2,3,4-tetrazol-1-yl}-3-phenylbutanoic acid

IUPAC name

4-{5-[(carbamoylmethyl)sulfanyl]-1H-1234-tetrazol-1-yl}-3-phenylbutanoic acid

SMILES

NC(CSc1nnnn1CC(CC(O)=O)c1ccccc1)=O

InChI

InChI=1S/C13H15N5O3S/c14-11(19)8-22-13-15-16-17-18(13)7-10(6-12(20)21)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,19)(H,20,21)/t10-/m0/s1

InChI Key

KVFXMYSTVLIWOY-JTQLQIEISA-N

MDL Number (MFCD)

MFCD03819977

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.092

Distribution Coefficient, logD

-2.753

Water Solubility, LogSw

-1.56

Polar Surface Area

101.796

Acid Dissociation Constant (pKa)

4.74

Base Dissociation Constant (pKb)

-0.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

6646-0006 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

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

CNS Annotated Library (688 compounds)

Dark Chemical Matter Library (18430 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with 6646-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6646-0006?
Check Price and Availability of 6646-0006, 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 6646-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6646-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6646-0006
  • 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 6646-0006 available by request