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ID: ALA4547567
Max Phase: Preclinical
Molecular Formula: C23H28O6
Molecular Weight: 400.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C2=CCCCc3c2ccc(OC)c3OCCO)cc(OC)c1OC
Standard InChI: InChI=1S/C23H28O6/c1-25-19-10-9-17-16(7-5-6-8-18(17)22(19)29-12-11-24)15-13-20(26-2)23(28-4)21(14-15)27-3/h7,9-10,13-14,24H,5-6,8,11-12H2,1-4H3
Standard InChI Key: ZJUOBVLONOOXJS-UHFFFAOYSA-N
Associated Targets(Human)
Tubulin 5180 Activities
SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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DU-145 51482 Activities
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Associated Targets(non-human)
Tubulin 2175 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: 400.47 | Molecular Weight (Monoisotopic): 400.1886 | AlogP: 3.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: 0.74 |
References
| 1. Niu H, Strecker TE, Gerberich JL, Campbell JW, Saha D, Mondal D, Hamel E, Chaplin DJ, Mason RP, Trawick ML, Pinney KG.. (2019) Structure Guided Design, Synthesis, and Biological Evaluation of Novel Benzosuberene Analogues as Inhibitors of Tubulin Polymerization., 62 (11): [PMID:31059248] [10.1021/acs.jmedchem.9b00551] |
Source
Source(1):