8013-3989 Screening compound: N-[3-benzyl-5-(carbamoylmethyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide

8013-3989 Screening compound: N-[3-benzyl-5-(carbamoylmethyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
8013-3989 Screening compound: N-[3-benzyl-5-(carbamoylmethyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3989
N-[3-benzyl-5-(carbamoylmethyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide

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

8013-3989

Molecular Formula

C19H17BrN4O3S (C19 H17 BrN4 O3 S)

Compound Name

N-[3-benzyl-5-(carbamoylmethyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide

IUPAC name

N-[3-benzyl-5-(carbamoylmethyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide

SMILES

NC(CC(C(N(Cc1ccccc1)C1=S)=O)N1NC(c(cc1)ccc1Br)=O)=O

InChI

InChI=1S/C19H17BrN4O3S/c20-14-8-6-13(7-9-14)17(26)22-24-15(10-16(21)25)18(27)23(19(24)28)11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H2,21,25)(H,22,26)/t15-/m0/s1

InChI Key

BKDZYRWNOUJBDY-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD02143482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.106

Distribution Coefficient, logD

-3.402

Water Solubility, LogSw

-2.86

Polar Surface Area

78.920

Acid Dissociation Constant (pKa)

1.89

Base Dissociation Constant (pKb)

6.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.80

8013-3989 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8013-3989 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3989?
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What is the minimum amount of 8013-3989 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3989
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3989
  • 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 8013-3989 available by request