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ID: ALA230651
Max Phase: Preclinical
Molecular Formula: C22H26N2O4
Molecular Weight: 382.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2ccc3c(ccn3CCN(C)C)c2)cc(OC)c1OC
Standard InChI: InChI=1S/C22H26N2O4/c1-23(2)10-11-24-9-8-15-12-16(6-7-18(15)24)21(25)17-13-19(26-3)22(28-5)20(14-17)27-4/h6-9,12-14H,10-11H2,1-5H3
Standard InChI Key: SPKVPTTZRPHNLX-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: 382.46 | Molecular Weight (Monoisotopic): 382.1893 | AlogP: 3.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 52.93 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.53 | CX LogP: 3.30 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -0.70 |
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):