| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566913
Max Phase: Preclinical
Molecular Formula: C20H23FO5
Molecular Weight: 362.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(O)c(OC)cc3F)OCOC2=CC1=O
Standard InChI: InChI=1S/C20H23FO5/c1-4-5-13-10-20(19(9-16(13)22)25-11-26-20)12(2)6-14-7-17(23)18(24-3)8-15(14)21/h4,7-9,12-13,23H,1,5-6,10-11H2,2-3H3/t12-,13-,20+/m0/s1
Standard InChI Key: NBQLFTNZXOUHIO-KQHSUYLTSA-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 |
|---|
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: 362.40 | Molecular Weight (Monoisotopic): 362.1530 | AlogP: 3.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.77 | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: 1.27 |
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):