| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267444
Max Phase: Preclinical
Molecular Formula: C21H26BrN3
Molecular Weight: 400.36
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C[C@H](N)[C@H]2C3Nc4ccc(Br)cc4C3CCN2C)cc1
Standard InChI: InChI=1S/C21H26BrN3/c1-13-3-5-14(6-4-13)11-18(23)21-20-16(9-10-25(21)2)17-12-15(22)7-8-19(17)24-20/h3-8,12,16,18,20-21,24H,9-11,23H2,1-2H3/t16?,18-,20?,21-/m0/s1
Standard InChI Key: XJEGXPZQBZQFQG-KOXUGQHGSA-N
Associated Targets(non-human)
L1210 27553 Activities
L5178Y 1809 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 400.36 | Molecular Weight (Monoisotopic): 399.1310 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.29 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.19 | CX LogP: 4.07 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: 0.20 |
References
| 1. Luo B, Song X.. (2021) A comprehensive overview of β-carbolines and its derivatives as anticancer agents., 224 [PMID:34332400] [10.1016/j.ejmech.2021.113688] |
Source
Source(1):