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ID: ALA9241
Max Phase: Preclinical
Molecular Formula: C16H15ClO5
Molecular Weight: 322.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2cc(Cl)ccc2O)cc(OC)c1OC
Standard InChI: InChI=1S/C16H15ClO5/c1-20-13-6-9(7-14(21-2)16(13)22-3)15(19)11-8-10(17)4-5-12(11)18/h4-8,18H,1-3H3
Standard InChI Key: KFGZSANHYHESOG-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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KB 3-1 1143 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: 322.74 | Molecular Weight (Monoisotopic): 322.0608 | AlogP: 3.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.62 | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.15 |
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):