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ID: ALA4089121
Max Phase: Preclinical
Molecular Formula: C15H13ClO3
Molecular Weight: 276.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)Oc2ccc(Cl)cc2[C@H]1[C@@H]1CCCC1=O
Standard InChI: InChI=1S/C15H13ClO3/c1-8-14(10-3-2-4-12(10)17)11-7-9(16)5-6-13(11)19-15(8)18/h5-7,10,14H,1-4H2/t10-,14-/m1/s1
Standard InChI Key: CNVAAZBXRKJVJY-QMTHXVAHSA-N
Associated Targets(Human)
NALM-6 592 Activities
HL-60 67320 Activities
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MCF7 126967 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: 276.72 | Molecular Weight (Monoisotopic): 276.0553 | AlogP: 3.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: 0.54 |
References
| 1. (2016) 7 (9): [10.1039/C6MD00118A] |
Source
Source(1):