ID: ALA4793612
Chembl Id: CHEMBL4793612
PubChem CID: 162674285
Max Phase: Preclinical
Molecular Formula: C28H22FNO2
Molecular Weight: 423.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: OCc1c(CO)c(-c2ccc(F)cc2)n2c1Cc1c(c3ccccc3c3ccccc13)C2
Standard InChI: InChI=1S/C28H22FNO2/c29-18-11-9-17(10-12-18)28-26(16-32)25(15-31)27-13-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24(23)14-30(27)28/h1-12,31-32H,13-16H2
Standard InChI Key: GUJSFQLBRSNHOF-UHFFFAOYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 423.49 | Molecular Weight (Monoisotopic): 423.1635 | AlogP: 5.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -0.04 |
| 1. Patel AS,Jain V,Rao VN,Lin YW,Shah A,Lai KC,Su TL,Lee TC. (2020) Design, synthesis and antitumour evaluation of pyrrolo[1,2-f]-phenanthridine and dibenzo[f,h]pyrrolo[1,2-b]isoquinoline derivatives., 202 [PMID:32622270] [10.1016/j.ejmech.2020.112516] |
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