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ID: ALA5272233
Max Phase: Preclinical
Molecular Formula: C25H18BrN5O2S
Molecular Weight: 532.42
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=S)Nc1ccc(Br)cc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(O)c2)n1
Standard InChI: InChI=1S/C25H18BrN5O2S/c26-15-8-10-16(11-9-15)27-25(34)31-30-24(33)21-13-19-18-6-1-2-7-20(18)28-23(19)22(29-21)14-4-3-5-17(32)12-14/h1-13,28,32H,(H,30,33)(H2,27,31,34)
Standard InChI Key: GSSSWFXURDKPDS-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: 532.42 | Molecular Weight (Monoisotopic): 531.0365 | AlogP: 5.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.07 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.99 | CX Basic pKa: 1.24 | CX LogP: 5.82 | CX LogD: 5.81 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.16 | Np Likeness Score: -1.01 |
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):