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ID: ALA99984
Max Phase: Preclinical
Molecular Formula: C16H16ClNO4
Molecular Weight: 321.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2ccc(Cl)cc2N)cc(OC)c1OC
Standard InChI: InChI=1S/C16H16ClNO4/c1-20-13-6-9(7-14(21-2)16(13)22-3)15(19)11-5-4-10(17)8-12(11)18/h4-8H,18H2,1-3H3
Standard InChI Key: VDFJFCAVBXLKIT-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: 321.76 | Molecular Weight (Monoisotopic): 321.0768 | AlogP: 3.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.70 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.37 |
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):