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ID: ALA4588672
Max Phase: Preclinical
Molecular Formula: C17H12FN3O3
Molecular Weight: 325.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C#N)ccc1OCc1nnc(-c2ccc(F)cc2)o1
Standard InChI: InChI=1S/C17H12FN3O3/c1-22-15-8-11(9-19)2-7-14(15)23-10-16-20-21-17(24-16)12-3-5-13(18)6-4-12/h2-8H,10H2,1H3
Standard InChI Key: ZGKWXFKPLDGQRV-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-453 (1139 Activities)
MCF7 (126967 Activities)
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MCF-10A (2462 Activities)
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DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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DNMT3B Tchem DNA (cytosine-5)-methyltransferase 3B (150 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: 325.30 | Molecular Weight (Monoisotopic): 325.0863 | AlogP: 3.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.95 |
References
| 1. Lakshmithendral K, Saravanan K, Elancheran R, Archana K, Manikandan N, Arjun HA, Ramanathan M, Lokanath NK, Kabilan S.. (2019) Design, synthesis and biological evaluation of 2-(phenoxymethyl)-5-phenyl-1,3,4-oxadiazole derivatives as anti-breast cancer agents., 168 [PMID:30798049] [10.1016/j.ejmech.2019.02.033] |
Source
Source(1):