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ID: ALA395036
Max Phase: Preclinical
Molecular Formula: C21H21NO6
Molecular Weight: 383.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2ccc3c(ccn3CCC(=O)O)c2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H21NO6/c1-26-17-11-15(12-18(27-2)21(17)28-3)20(25)14-4-5-16-13(10-14)6-8-22(16)9-7-19(23)24/h4-6,8,10-12H,7,9H2,1-3H3,(H,23,24)
Standard InChI Key: YRCRFJSDTQZPTF-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: 383.40 | Molecular Weight (Monoisotopic): 383.1369 | AlogP: 3.37 | #Rotatable Bonds: 8 |
| 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: 4.13 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: -0.08 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -0.44 |
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):