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ID: ALA97877
Max Phase: Preclinical
Molecular Formula: C19H23NO5
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N
Standard InChI: InChI=1S/C19H23NO5/c1-5-8-25-15-7-6-12(9-14(15)20)18(21)13-10-16(22-2)19(24-4)17(11-13)23-3/h6-7,9-11H,5,8,20H2,1-4H3
Standard InChI Key: WSLWHHNXZILJNE-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
HT-29 80576 Activities
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TSGH 45 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: 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: 345.40 | Molecular Weight (Monoisotopic): 345.1576 | AlogP: 3.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.12 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.20 |
References
| 1. Liou JP, Chang JY, Chang CW, Chang CY, Mahindroo N, Kuo FM, Hsieh HP.. (2004) Synthesis and structure-activity relationships of 3-aminobenzophenones as antimitotic agents., 47 (11): [PMID:15139768] [10.1021/jm0305974] |
Source
Source(1):