8018-5718 Screening compound: 3-(isopentylamino)-1-(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide

8018-5718 Screening compound: 3-(isopentylamino)-1-(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide
8018-5718 Screening compound: 3-(isopentylamino)-1-(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-5718
3-(isopentylamino)-1-(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide

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

8018-5718

Molecular Formula

C13H21N4PS2 (C13 H21 N4 PS2)

Compound Name

3-(isopentylamino)-1-(methylsulfanyl)-1-thioxo-1,5,6,7-tetrahydro-1lambda~5~-pyrrolo[1,2-c][1,3,2]diazaphosphinin-4-yl cyanide

IUPAC name

3-[(3-methylbutyl)amino]-1-(methylsulfanyl)-1-sulfanylidene-1H5H6H7H-1lambda5-pyrrolo[12-c][132]diazaphosphinine-4-carbonitrile

SMILES

CC(C)CCNC(C(C#N)=C1N2CCC1)=NP2(SC)=S

InChI

InChI=1S/C13H21N4PS2/c1-10(2)6-7-15-13-11(9-14)12-5-4-8-17(12)18(19,16-13)20-3/h10H,4-8H2,1-3H3,(H,15,16,19)/t18-/m0/s1

InChI Key

FRAUSJBSAZDPLW-SFHVURJKSA-N

MDL Number (MFCD)

MFCD07800636

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.799

Distribution Coefficient, logD

2.798

Water Solubility, LogSw

-3.15

Polar Surface Area

39.884

Acid Dissociation Constant (pKa)

10.26

Base Dissociation Constant (pKb)

3.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

69.20

8018-5718 in Drug Discovery

Included in Screening Libraries

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 8018-5718 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8018-5718 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-5718
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-5718
  • 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 8018-5718 available by request