SID26664656

ID: ALA1525815

Cas Number: 2631-93-8

PubChem CID: 3003822

Max Phase: Preclinical

Molecular Formula: C12H10N2O4S3

Molecular Weight: 342.42

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C(C#N)=C1\SS/C(=C(/C#N)C(=O)OCC)S1

Standard InChI:  InChI=1S/C12H10N2O4S3/c1-3-17-9(15)7(5-13)11-19-12(21-20-11)8(6-14)10(16)18-4-2/h3-4H2,1-2H3/b11-7-,12-8-

Standard InChI Key:  BJEFMLAPLDTDNB-OXAWKVHCSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.7701    0.3937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.3909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.3937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -2.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    1.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -1.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    2.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027    1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 11  1  0
  2  3  1  0
  2 10  1  0
  3 11  1  0
  4 14  1  0
  4 18  1  0
  5 15  1  0
  5 19  1  0
  6 14  2  0
  7 15  2  0
  8 16  3  0
  9 17  3  0
 10 12  2  0
 11 13  2  0
 12 14  1  0
 12 16  1  0
 13 15  1  0
 13 17  1  0
 18 20  1  0
 19 21  1  0
M  END

Associated Targets(Human)

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARM1 Tchem NAD(+) hydrolase SARM1 (87 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NS1 Nonstructural protein 1 (33327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pfk 6-phospho-1-fructokinase (7870 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (66902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cryptococcus neoformans (21258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sarm1 NAD(+) hydrolase SARM1 (23 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: 342.42Molecular Weight (Monoisotopic): 341.9803AlogP: 2.71#Rotatable Bonds: 4
Polar Surface Area: 100.18Molecular Species: HBA: 9HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.29CX LogD: 3.29
Aromatic Rings: Heavy Atoms: 21QED Weighted: 0.33Np Likeness Score: -0.51

References

1. PubChem BioAssay data set, 
2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]
3.  (2018)  INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF,