| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763137
Max Phase: Preclinical
Molecular Formula: C24H17N3O4
Molecular Weight: 411.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(-c2cc(-c3ccccc3)nn2-c2ccccc2[N+](=O)[O-])ccc2occc12
Standard InChI: InChI=1S/C24H17N3O4/c1-30-24-17(11-12-23-18(24)13-14-31-23)22-15-19(16-7-3-2-4-8-16)25-26(22)20-9-5-6-10-21(20)27(28)29/h2-15H,1H3
Standard InChI Key: UJDMGZSIGYWKPZ-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 1A1 1169 Activities
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: 411.42 | Molecular Weight (Monoisotopic): 411.1219 | AlogP: 5.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.18 | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -0.63 |
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):