ID: ALA4796074
Chembl Id: CHEMBL4796074
PubChem CID: 162673860
Max Phase: Preclinical
Molecular Formula: C31H31N3O5
Molecular Weight: 525.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCNC(=O)OCc1c(COC(=O)NCC)c2c3ccccc3c3ccccc3n2c1-c1ccc(OC)cc1
Standard InChI: InChI=1S/C31H31N3O5/c1-4-32-30(35)38-18-25-26(19-39-31(36)33-5-2)29-24-12-7-6-10-22(24)23-11-8-9-13-27(23)34(29)28(25)20-14-16-21(37-3)17-15-20/h6-17H,4-5,18-19H2,1-3H3,(H,32,35)(H,33,36)
Standard InChI Key: MLPGORKBUPOWNV-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 525.61 | Molecular Weight (Monoisotopic): 525.2264 | AlogP: 6.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -0.32 |
| 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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