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ID: ALA3975545
Max Phase: Preclinical
Molecular Formula: C20H15N3O
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2c(c1-c1nnc(-c3ccccc3)o1)Cc1ccccc1-2
Standard InChI: InChI=1S/C20H15N3O/c1-12-17(16-11-14-9-5-6-10-15(14)18(16)21-12)20-23-22-19(24-20)13-7-3-2-4-8-13/h2-10,21H,11H2,1H3
Standard InChI Key: ASVQGQLIXGMQDH-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
HeLa (62764 Activities)
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A549 (127892 Activities)
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PC-3 (62116 Activities)
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HFF-1 (186 Activities)
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NB1 (136 Activities)
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TUBB4B Tclin Tubulin (5180 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 313.36 | Molecular Weight (Monoisotopic): 313.1215 | AlogP: 4.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.02 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -0.67 |
References
| 1. Nieddu V, Pinna G, Marchesi I, Sanna L, Asproni B, Pinna GA, Bagella L, Murineddu G.. (2016) Synthesis and Antineoplastic Evaluation of Novel Unsymmetrical 1,3,4-Oxadiazoles., 59 (23): [PMID:27801583] [10.1021/acs.jmedchem.6b00468] |
| 2. Zoroddu S, Corona P, Sanna L, Borghi F, Bordoni V, Asproni B, Pinna GA, Bagella L, Murineddu G.. (2022) Novel 1,3,4-oxadiazole chalcogen analogues: Synthesis and cytotoxic activity., 238 [PMID:35576700] [10.1016/j.ejmech.2022.114440] |
Source
Source(1):