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ID: ALA8939
Max Phase: Preclinical
Molecular Formula: C17H18ClNO4
Molecular Weight: 335.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ccc(Cl)cc1C(=O)c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C17H18ClNO4/c1-19-13-6-5-11(18)9-12(13)16(20)10-7-14(21-2)17(23-4)15(8-10)22-3/h5-9,19H,1-4H3
Standard InChI Key: RHYSABVJUQRRBF-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
CPT30 cell line 7 Activities
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HONE1 cell line 118 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: 335.79 | Molecular Weight (Monoisotopic): 335.0924 | AlogP: 3.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.48 | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.52 |
References
| 1. Hsieh HP, Liou JP, Lin YT, Mahindroo N, Chang JY, Yang YN, Chern SS, Tan UK, Chang CW, Chen TW, Lin CH, Chang YY, Wang CC.. (2003) Structure-activity and crystallographic analysis of benzophenone derivatives-the potential anticancer agents., 13 (1): [PMID:12467626] [10.1016/s0960-894x(02)00850-8] |
Source
Source(1):