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ID: ALA5270699
Max Phase: Preclinical
Molecular Formula: C26H19N5OS
Molecular Weight: 449.54
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2c(-c3cc4c([nH]c5ccccc54)c(-c4cccc(O)c4)n3)n[nH]c2=S)cc1
Standard InChI: InChI=1S/C26H19N5OS/c1-15-9-11-17(12-10-15)31-25(29-30-26(31)33)22-14-20-19-7-2-3-8-21(19)27-24(20)23(28-22)16-5-4-6-18(32)13-16/h2-14,27,32H,1H3,(H,30,33)
Standard InChI Key: GZYOWXDJOGQSKU-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 |
|---|
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: 449.54 | Molecular Weight (Monoisotopic): 449.1310 | AlogP: 6.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.15 | CX Basic pKa: 1.27 | CX LogP: 6.59 | CX LogD: 6.20 |
| Aromatic Rings: 6 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.78 |
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):