Di-[2-(dimethylamino)ethyl]-thiocarbonate hydrochloride

ID: ALA3593960

PubChem CID: 122182288

Max Phase: Preclinical

Molecular Formula: C9H21ClN2O2S

Molecular Weight: 220.34

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CCOC(=S)OCCN(C)C.Cl

Standard InChI:  InChI=1S/C9H20N2O2S.ClH/c1-10(2)5-7-12-9(14)13-8-6-11(3)4;/h5-8H2,1-4H3;1H

Standard InChI Key:  JOOXNKMUTAERAZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 13  0  0  0  0  0  0  0  0999 V2000
   15.4999    1.1254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7393    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
M  END

Associated Targets(non-human)

Aorta (327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ileum (856 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Right atrium (265 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 220.34Molecular Weight (Monoisotopic): 220.1245AlogP: 0.43#Rotatable Bonds: 6
Polar Surface Area: 24.94Molecular Species: BASEHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.63CX LogP: 1.47CX LogD: -0.47
Aromatic Rings: Heavy Atoms: 14QED Weighted: 0.60Np Likeness Score: -0.57

References

1. Brunhofer-Bolzer G, Gabriel M, Studenik CR, Erker T..  (2015)  Discovery of small molecules with vasodilating characteristics and adjustable hydrolytic behavior.,  23  (15): [PMID:26072172] [10.1016/j.bmc.2015.05.049]

Source