Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4553192
Max Phase: Preclinical
Molecular Formula: C20H22F2O4
Molecular Weight: 364.39
Molecule Type: Unknown
Associated Items:
ID: ALA4553192
Max Phase: Preclinical
Molecular Formula: C20H22F2O4
Molecular Weight: 364.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(F)c(OC)cc3F)OCOC2=CC1=O
Standard InChI: InChI=1S/C20H22F2O4/c1-4-5-13-10-20(19(9-17(13)23)25-11-26-20)12(2)6-14-7-16(22)18(24-3)8-15(14)21/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3/t12-,13-,20+/m0/s1
Standard InChI Key: HBZILKFBVZHWIS-KQHSUYLTSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 364.39 | Molecular Weight (Monoisotopic): 364.1486 | AlogP: 3.94 | #Rotatable Bonds: 6 |
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: 4.28 | CX LogD: 4.28 |
Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: 0.80 |
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(1):