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ID: ALA230847
Max Phase: Preclinical
Molecular Formula: C21H23NO4
Molecular Weight: 353.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1ccc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
Standard InChI: InChI=1S/C21H23NO4/c1-5-9-22-10-8-14-11-15(6-7-17(14)22)20(23)16-12-18(24-2)21(26-4)19(13-16)25-3/h6-8,10-13H,5,9H2,1-4H3
Standard InChI Key: FKOAFPUJFCCJSQ-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
NCI-H460 60772 Activities
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HT-29 80576 Activities
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TSGH 45 Activities
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MKN-45 2102 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: 353.42 | Molecular Weight (Monoisotopic): 353.1627 | AlogP: 4.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.58 |
References
| 1. Liou JP, Wu CY, Hsieh HP, Chang CY, Chen CM, Kuo CC, Chang JY.. (2007) 4- and 5-aroylindoles as novel classes of potent antitubulin agents., 50 (18): [PMID:17685504] [10.1021/jm070557q] |
Source
Source(1):