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ID: ALA4876079
Max Phase: Preclinical
Molecular Formula: C18H11N5
Molecular Weight: 297.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cccc2cnccc12)n1nnc2ccccc21
Standard InChI: InChI=1S/C18H11N5/c19-11-15(23-18-7-2-1-6-17(18)21-22-23)10-13-4-3-5-14-12-20-9-8-16(13)14/h1-10,12H/b15-10+
Standard InChI Key: MUGSCZHYVDMIQK-XNTDXEJSSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Panel CNS (Carcinoma cell lines) 148 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: 297.32 | Molecular Weight (Monoisotopic): 297.1014 | AlogP: 3.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.92 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -1.48 |
References
| 1. Riu F, Sanna L, Ibba R, Piras S, Bordoni V, Scorciapino MA, Lai M, Sestito S, Bagella L, Carta A.. (2021) A comprehensive assessment of a new series of 5',6'-difluorobenzotriazole-acrylonitrile derivatives as microtubule targeting agents (MTAs)., 222 [PMID:34139625] [10.1016/j.ejmech.2021.113590] |
Source
Source(1):