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ID: ALA2140257
Max Phase: Preclinical
Molecular Formula: C12H18N4O2S2
Molecular Weight: 314.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)Nc1nnc(SCC(=O)NC2CC2)s1
Standard InChI: InChI=1S/C12H18N4O2S2/c1-12(2,3)9(18)14-10-15-16-11(20-10)19-6-8(17)13-7-4-5-7/h7H,4-6H2,1-3H3,(H,13,17)(H,14,15,18)
Standard InChI Key: VNGIEZRXAVVIEW-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional regulator ERG 5589 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 314.44 | Molecular Weight (Monoisotopic): 314.0871 | AlogP: 1.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: | CX LogP: 1.83 | CX LogD: 1.26 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: -2.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):