V004-1133 Screening compound: ethyl 3-[(5-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)carbamoyl]propanoate

V004-1133 Screening compound: ethyl 3-[(5-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)carbamoyl]propanoate
V004-1133 Screening compound: ethyl 3-[(5-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)carbamoyl]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-1133
ethyl 3-[(5-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)carbamoyl]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

V004-1133

Molecular Formula

C17H21N3O3S2 (C17 H21 N3 O3 S2)

Compound Name

ethyl 3-[(5-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)carbamoyl]propanoate

IUPAC name

ethyl 3-[(5-{[(35-dimethylphenyl)methyl]sulfanyl}-134-thiadiazol-2-yl)carbamoyl]propanoate

SMILES

CCOC(CCC(Nc1nnc(SCc2cc(C)cc(C)c2)s1)=O)=O

InChI

InChI=1S/C17H21N3O3S2/c1-4-23-15(22)6-5-14(21)18-16-19-20-17(25-16)24-10-13-8-11(2)7-12(3)9-13/h7-9H,4-6,10H2,1-3H3,(H,18,19,21)

InChI Key

YBDPXJANXNYNRN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19857884

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

379.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.451

Distribution Coefficient, logD

4.448

Water Solubility, LogSw

-4.18

Polar Surface Area

66.181

Acid Dissociation Constant (pKa)

9.60

Base Dissociation Constant (pKb)

-4.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

V004-1133 in Drug Discovery

Included in Screening Libraries

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

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with V004-1133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-1133?
Check Price and Availability of V004-1133, 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 V004-1133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-1133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-1133
  • 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 V004-1133 available by request