| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4551810
Max Phase: Preclinical
Molecular Formula: C21H32O3
Molecular Weight: 332.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC/C=C\CCCCCCCc1cc(O)cc(O)c1C(C)=O
Standard InChI: InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-19(23)16-20(24)21(18)17(2)22/h6-7,15-16,23-24H,3-5,8-14H2,1-2H3/b7-6-
Standard InChI Key: PVCOJNPKQYNQCB-SREVYHEPSA-N
Associated Targets(Human)
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
Bcl-xL/BAK 60 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 332.48 | Molecular Weight (Monoisotopic): 332.2351 | AlogP: 5.93 | #Rotatable Bonds: 12 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.98 | CX Basic pKa: | CX LogP: 7.06 | CX LogD: 6.96 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.28 | Np Likeness Score: 1.47 |
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):