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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:
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) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 342.42Molecular Weight (Monoisotopic): 341.9803AlogP: 2.71#Rotatable Bonds: 4Polar 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: 3.29Aromatic 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,