ID: ALA4786980
Chembl Id: CHEMBL4786980
PubChem CID: 162668035
Max Phase: Preclinical
Molecular Formula: C29H25NO3
Molecular Weight: 435.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2c(CO)c(CO)c3n2Cc2c(c4ccccc4c4ccccc24)C3)cc1
Standard InChI: InChI=1S/C29H25NO3/c1-33-19-12-10-18(11-13-19)29-27(17-32)26(16-31)28-14-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)25(24)15-30(28)29/h2-13,31-32H,14-17H2,1H3
Standard InChI Key: JMMKPQVHCSACKH-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: 435.52 | Molecular Weight (Monoisotopic): 435.1834 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: 0.19 |
| 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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