ID: ALA4854877
Chembl Id: CHEMBL4854877
PubChem CID: 164610179
Max Phase: Preclinical
Molecular Formula: C22H17Br2N3
Molecular Weight: 483.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cn1cc(-c2ccc(-c3cn(C)c4ccc(Br)cc34)[nH]2)c2cc(Br)ccc21
Standard InChI: InChI=1S/C22H17Br2N3/c1-26-11-17(15-9-13(23)3-7-21(15)26)19-5-6-20(25-19)18-12-27(2)22-8-4-14(24)10-16(18)22/h3-12,25H,1-2H3
Standard InChI Key: DFGIJRPTJQPEPQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 483.21 | Molecular Weight (Monoisotopic): 480.9789 | AlogP: 6.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 25.65 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.37 | CX LogD: 6.37 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: -0.40 |
| 1. Zhou S, Huang G, Chen G.. (2021) Synthesis and anti-tumor activity of marine alkaloids., 41 [PMID:33831559] [10.1016/j.bmcl.2021.128009] |
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