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ID: ALA4648052
Max Phase: Preclinical
Molecular Formula: C20H25ClO6
Molecular Weight: 396.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C/C=C/CCCC[C@H](O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C20H25ClO6/c1-12-7-5-3-2-4-6-8-13(22)9-14(23)10-15-18(20(26)27-12)16(24)11-17(25)19(15)21/h3,5,11-13,22,24-25H,2,4,6-10H2,1H3/b5-3+/t12-,13+/m1/s1
Standard InChI Key: HFWXCJKSHYWBSP-CBSYICTRSA-N
Associated Targets(Human)
A549 127892 Activities
769-P 491 Activities
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HCT-116 91556 Activities
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Associated Targets(non-human)
B-cell line 200 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 396.87 | Molecular Weight (Monoisotopic): 396.1340 | AlogP: 3.68 | #Rotatable Bonds: 0 |
| Polar Surface Area: 104.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.02 | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.03 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: 1.86 |
References
| 1. Zhou J, Gao Y, Chang JL, Yu HY, Chen J, Zhou M, Meng XG, Ruan HL.. (2020) Resorcylic Acid Lactones from an Ilyonectria sp., 83 (5): [PMID:32323537] [10.1021/acs.jnatprod.9b01167] |
Source
Source(1):