ID: ALA1481755
Chembl Id: CHEMBL1481755
PubChem CID: 655628
Max Phase: Preclinical
Molecular Formula: C12H14N4O3S3
Molecular Weight: 358.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
Standard InChI: InChI=1S/C12H14N4O3S3/c1-19-6-9(17)14-11-15-16-12(22-11)21-7-10(18)13-5-8-3-2-4-20-8/h2-4H,5-7H2,1H3,(H,13,18)(H,14,15,17)
Standard InChI Key: MMXBJNREMODJCM-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 358.47 | Molecular Weight (Monoisotopic): 358.0228 | AlogP: 1.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.68 | CX Basic pKa: ┄ | CX LogP: 1.03 | CX LogD: 0.34 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -3.58 |
| 1. PubChem BioAssay data set, |
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