| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4587943
Max Phase: Preclinical
Molecular Formula: C22H27NO5
Molecular Weight: 385.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(NC(C)=O)c3)OCOC2=CC1=O
Standard InChI: InChI=1S/C22H27NO5/c1-5-6-17-12-22(21(11-19(17)25)27-13-28-22)14(2)9-16-7-8-20(26-4)18(10-16)23-15(3)24/h5,7-8,10-11,14,17H,1,6,9,12-13H2,2-4H3,(H,23,24)/t14-,17-,22+/m0/s1
Standard InChI Key: BDBFAKLHKDVVRA-ICSGCJEQSA-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 |
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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: 385.46 | Molecular Weight (Monoisotopic): 385.1889 | AlogP: 3.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.60 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: 0.92 |
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):