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ID: ALA4586537
Max Phase: Preclinical
Molecular Formula: C21H26O3
Molecular Weight: 326.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1c(O)cccc1CCCCCCCCc1ccccc1
Standard InChI: InChI=1S/C21H26O3/c22-19-16-10-15-18(20(19)21(23)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,22H,1-4,6,9,11,14H2,(H,23,24)
Standard InChI Key: JRRWQPDZHPMCRC-UHFFFAOYSA-N
Associated Targets(Human)
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
Bcl-xL/BAK 60 Activities
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HCT-116 91556 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: 326.44 | Molecular Weight (Monoisotopic): 326.1882 | AlogP: 5.22 | #Rotatable Bonds: 10 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.64 | CX Basic pKa: | CX LogP: 7.18 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: 0.43 |
References
| 1. Gény C, Rivière G, Bignon J, Birlirakis N, Guittet E, Awang K, Litaudon M, Roussi F, Dumontet V.. (2016) Anacardic Acids from Knema hookeriana as Modulators of Bcl-xL/Bak and Mcl-1/Bid Interactions., 79 (4): [PMID:27008174] [10.1021/acs.jnatprod.5b00915] |
Source
Source(1):