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ID: ALA4794964
Max Phase: Preclinical
Molecular Formula: C15H14N4OS2
Molecular Weight: 330.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=S)NNc2nc3ccccc3s2)cc1
Standard InChI: InChI=1S/C15H14N4OS2/c1-20-11-8-6-10(7-9-11)16-14(21)18-19-15-17-12-4-2-3-5-13(12)22-15/h2-9H,1H3,(H,17,19)(H2,16,18,21)
Standard InChI Key: UBQZAGNJTCRXTD-UHFFFAOYSA-N
Associated Targets(Human)
MES-SA 905 Activities
MES-SA/Dx5 643 Activities
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KB 3-1 1143 Activities
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KB-V1 202 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 330.44 | Molecular Weight (Monoisotopic): 330.0609 | AlogP: 3.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 2.78 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -2.44 |
References
| 1. Pape VF,Tóth S,Füredi A,Szebényi K,Lovrics A,Szabó P,Wiese M,Szakács G. (2016) Design, synthesis and biological evaluation of thiosemicarbazones, hydrazinobenzothiazoles and arylhydrazones as anticancer agents with a potential to overcome multidrug resistance., 117 [PMID:27161177] [10.1016/j.ejmech.2016.03.078] |
Source
Source(1):