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ID: ALA5279607
Max Phase: Preclinical
Molecular Formula: C20H14N4O2S
Molecular Weight: 374.43
Associated Items:
Representations
Canonical SMILES: CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3cccc(O)c3)n2)o1
Standard InChI: InChI=1S/C20H14N4O2S/c1-27-20-24-23-19(26-20)16-10-14-13-7-2-3-8-15(13)21-18(14)17(22-16)11-5-4-6-12(25)9-11/h2-10,21,25H,1H3
Standard InChI Key: LITMQDLUIVKXHL-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 Activities
DNA topoisomerase I 7553 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 374.43 | Molecular Weight (Monoisotopic): 374.0837 | AlogP: 4.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.58 | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.30 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.60 |
References
| 1. Luo B, Song X.. (2021) A comprehensive overview of β-carbolines and its derivatives as anticancer agents., 224 [PMID:34332400] [10.1016/j.ejmech.2021.113688] |
Source
Source(1):