D039-0091 Screening compound: ethyl 5-{[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}-2,4-dimethyl-1H-pyrrole-3-carboxylate

D039-0091 Screening compound: ethyl 5-{[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}-2,4-dimethyl-1H-pyrrole-3-carboxylate
D039-0091 Screening compound: ethyl 5-{[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}-2,4-dimethyl-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D039-0091
ethyl 5-{[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}-2,4-dimethyl-1H-pyrrole-3-carboxylate

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

D039-0091

Molecular Formula

C16H23N5O3S (C16 H23 N5 O3 S)

Compound Name

ethyl 5-{[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}-2,4-dimethyl-1H-pyrrole-3-carboxylate

IUPAC name

ethyl 5-{[(5-butyl-134-thiadiazol-2-yl)carbamoyl]amino}-24-dimethyl-1H-pyrrole-3-carboxylate

SMILES

CCCCc1nnc(NC(Nc2c(C)c(C(OCC)=O)c(C)[nH]2)=O)s1

InChI

InChI=1S/C16H23N5O3S/c1-5-7-8-11-20-21-16(25-11)19-15(23)18-13-9(3)12(10(4)17-13)14(22)24-6-2/h17H,5-8H2,1-4H3,(H2,18,19,21,23)

InChI Key

AHVHOQJJGKAHMD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08260679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.705

Distribution Coefficient, logD

3.704

Water Solubility, LogSw

-3.94

Polar Surface Area

88.186

Acid Dissociation Constant (pKa)

9.98

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

D039-0091 in Drug Discovery

Included in Screening Libraries

Protein Arginine Methyltransferases Library (27925 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D039-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D039-0091?
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What is the minimum amount of D039-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D039-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D039-0091
  • 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 D039-0091 available by request