SID17401155

ID: ALA1603577

PubChem CID: 3570389

Max Phase: Preclinical

Molecular Formula: C15H23N3OS2

Molecular Weight: 325.50

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCCN=C(S)NNC(=O)c1csc2c1CCC(C)C2

Standard InChI:  InChI=1S/C15H23N3OS2/c1-3-4-7-16-15(20)18-17-14(19)12-9-21-13-8-10(2)5-6-11(12)13/h9-10H,3-8H2,1-2H3,(H,17,19)(H2,16,18,20)

Standard InChI Key:  GEZVNLZOJRJPEQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.6599    1.0078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -2.9510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -1.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.7248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -2.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -3.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -4.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -4.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -5.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 11  1  0
  2 16  1  0
  3 10  2  0
  4  5  1  0
  4 10  1  0
  5 16  1  0
  6 16  2  3
  6 18  1  0
  7  8  1  0
  7  9  2  0
  7 12  1  0
  8 10  1  0
  8 11  2  0
  9 13  1  0
 12 15  1  0
 13 14  1  0
 14 15  1  0
 14 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END

Associated Targets(Human)

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMN1 Tchem Survival motor neuron protein (34246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

FTL Ferritin light chain (43324 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 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: 325.50Molecular Weight (Monoisotopic): 325.1283AlogP: 3.19#Rotatable Bonds: 4
Polar Surface Area: 53.49Molecular Species: ZWITTERIONHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 1.38CX Basic pKa: 12.58CX LogP: 5.20CX LogD: 5.20
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.26Np Likeness Score: -1.28

References

1. PubChem BioAssay data set, 

Source

Source(1):