| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Agelamadin F
ID: ALA5271063
Chembl Id: CHEMBL5271063
Max Phase: Preclinical
Molecular Formula: C16H17Br2N6O2+
Molecular Weight: 485.16
Associated Items:
Names and Identifiers
Canonical SMILES: NC1NC(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)=C([n+]2cccc(O)c2)N1
Standard InChI: InChI=1S/C16H16Br2N6O2/c17-10-7-12(21-13(10)18)15(26)20-5-1-4-11-14(23-16(19)22-11)24-6-2-3-9(25)8-24/h1-4,6-8,16,22-23H,5,19H2,(H2-,20,21,25,26)/p+1/b4-1+
Standard InChI Key: WDZCVHDPUSZXEP-DAFODLJHSA-O
Alternative Forms
Associated Targets(Human)
KB (17409 Activities)
K562 (73714 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 |
|---|
Calculated Properties
| Molecular Weight: 485.16 | Molecular Weight (Monoisotopic): 482.9774 | AlogP: 1.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.08 | Molecular Species: ACID | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.66 | CX Basic pKa: 6.44 | CX LogP: -3.07 | CX LogD: -3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: 0.67 |
References
| 1. Mahamed S, Motal R, Govender T, Dlamini N, Khuboni K, Hadeb Z, Shaik BB, Moodley K, Balaso Mohite S, Karpoormath R.. (2023) A concise review on marine bromopyrrole alkaloids as anticancer agents., 80 [PMID:36496202] [10.1016/j.bmcl.2022.129102] |
Source
Source(1):