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ID: ALA175660
Max Phase: Preclinical
Molecular Formula: C20H19NO2
Molecular Weight: 305.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2ccc3ccccc3c2)cc(N)c1OC
Standard InChI: InChI=1S/C20H19NO2/c1-22-19-13-15(12-18(21)20(19)23-2)8-7-14-9-10-16-5-3-4-6-17(16)11-14/h3-13H,21H2,1-2H3/b8-7+
Standard InChI Key: ACLBXENVWSKUGV-BQYQJAHWSA-N
Associated Targets(Human)
A549 127892 Activities
HT-29 80576 Activities
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HL-60 67320 Activities
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Associated Targets(non-human)
P388 20296 Activities
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Tubulin beta chain 424 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: 305.38 | Molecular Weight (Monoisotopic): 305.1416 | AlogP: 4.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.94 | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: 0.32 |
References
| 1. Maya AB, Pérez-Melero C, Mateo C, Alonso D, Fernández JL, Gajate C, Mollinedo F, Peláez R, Caballero E, Medarde M.. (2005) Further naphthylcombretastatins. An investigation on the role of the naphthalene moiety., 48 (2): [PMID:15658869] [10.1021/jm0310737] |
Source
Source(1):