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ID: ALA4105086
Max Phase: Preclinical
Molecular Formula: C16H17ClO5
Molecular Weight: 324.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCC/C=C/C(=O)c2c(cc(O)c(Cl)c2O)CC(=O)O1
Standard InChI: InChI=1S/C16H17ClO5/c1-9-5-3-2-4-6-11(18)14-10(8-13(20)22-9)7-12(19)15(17)16(14)21/h4,6-7,9,19,21H,2-3,5,8H2,1H3/b6-4+/t9-/m0/s1
Standard InChI Key: UQSXUWXEMMUFMK-DNQSNQRASA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
PC-3M 435 Activities
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MCF7 126967 Activities
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SF-268 49410 Activities
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NCI-H460 60772 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: 324.76 | Molecular Weight (Monoisotopic): 324.0765 | AlogP: 3.15 | #Rotatable Bonds: 0 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.50 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 2.96 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: 2.13 |
References
| 1. Bashyal BP, Wijeratne EM, Tillotson J, Arnold AE, Chapman E, Gunatilaka AA.. (2017) Chlorinated Dehydrocurvularins and Alterperylenepoxide A from Alternaria sp. AST0039, a Fungal Endophyte of Astragalus lentiginosus., 80 (2): [PMID:28139929] [10.1021/acs.jnatprod.6b00960] |
Source
Source(1):