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ID: ALA394805
Max Phase: Preclinical
Molecular Formula: C20H19NO6
Molecular Weight: 369.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2ccc3c(ccn3CC(=O)O)c2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H19NO6/c1-25-16-9-14(10-17(26-2)20(16)27-3)19(24)13-4-5-15-12(8-13)6-7-21(15)11-18(22)23/h4-10H,11H2,1-3H3,(H,22,23)
Standard InChI Key: RBBOPSBJGYHIQZ-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: 369.37 | Molecular Weight (Monoisotopic): 369.1212 | AlogP: 2.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.99 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.58 | CX Basic pKa: | CX LogP: 2.76 | CX LogD: -0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -0.46 |
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):