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ID: ALA4740121
Max Phase: Preclinical
Molecular Formula: C25H17N3O2
Molecular Weight: 391.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(-c2cc(-c3ccccc3)n(-c3ccc(C#N)cc3)n2)ccc2occc12
Standard InChI: InChI=1S/C25H17N3O2/c1-29-25-20(11-12-24-21(25)13-14-30-24)22-15-23(18-5-3-2-4-6-18)28(27-22)19-9-7-17(16-26)8-10-19/h2-15H,1H3
Standard InChI Key: MEXURXCEUNSVJA-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 1A1 1169 Activities
Cytochrome P450 1B1 1148 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: 391.43 | Molecular Weight (Monoisotopic): 391.1321 | AlogP: 5.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.18 | CX LogP: 5.52 | CX LogD: 5.52 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -0.73 |
References
| 1. Sharma R,Williams IS,Gatchie L,Sonawane VR,Chaudhuri B,Bharate SB. (2018) Furanoflavones pongapin and lanceolatin B blocks the cell cycle and induce senescence in CYP1A1-overexpressing breast cancer cells., 26 (23-24): [PMID:30448188] [10.1016/j.bmc.2018.11.013] |
Source
Source(1):