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ID: ALA4645530
Max Phase: Preclinical
Molecular Formula: C21H15FN4O
Molecular Weight: 358.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2ccccc2nc1Nc1ccc(F)cc1)c1ccccc1
Standard InChI: InChI=1S/C21H15FN4O/c22-15-10-12-16(13-11-15)23-19-20(25-18-9-5-4-8-17(18)24-19)26-21(27)14-6-2-1-3-7-14/h1-13H,(H,23,24)(H,25,26,27)
Standard InChI Key: SUPHOBHXAOMVAJ-UHFFFAOYSA-N
Associated Targets(Human)
Baculoviral IAP repeat-containing protein 5 144 Activities
PC-3 62116 Activities
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LNCaP C4-2 165 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: 358.38 | Molecular Weight (Monoisotopic): 358.1230 | AlogP: 4.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.98 | CX LogP: 5.16 | CX LogD: 5.16 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.40 |
References
| 1. Peery R, Kyei-Baffour K, Dong Z, Liu J, de Andrade Horn P, Dai M, Liu JY, Zhang JT.. (2020) Synthesis and Identification of a Novel Lead Targeting Survivin Dimerization for Proteasome-Dependent Degradation., 63 (13): [PMID:32421328] [10.1021/acs.jmedchem.0c00475] |
Source
Source(1):