| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4574279
Max Phase: Preclinical
Molecular Formula: C21H26O4
Molecular Weight: 342.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC[C@H]1C[C@]2(C(C)Cc3ccc(OCC)cc3)OCOC2=CC1=O
Standard InChI: InChI=1S/C21H26O4/c1-4-6-17-13-21(20(12-19(17)22)24-14-25-21)15(3)11-16-7-9-18(10-8-16)23-5-2/h4,7-10,12,15,17H,1,5-6,11,13-14H2,2-3H3/t15?,17-,21+/m0/s1
Standard InChI Key: VQRNVOUUTRDARJ-GPIDFBCLSA-N
Associated Targets(Human)
M14 47487 Activities
NCI-H460 60772 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 |
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Properties
| Molecular Weight: 342.44 | Molecular Weight (Monoisotopic): 342.1831 | AlogP: 4.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: 1.06 |
References
| 1. Huang Z, Williams RB, Martin SM, Lawrence JA, Norman VL, O'Neil-Johnson M, Harding J, Mangette JE, Liu S, Guzzo PR, Starks CM, Eldridge GR.. (2018) Bifidenone: Structure-Activity Relationship and Advanced Preclinical Candidate., 61 (15): [PMID:29995409] [10.1021/acs.jmedchem.7b01644] |
Source
Source(1):