| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278708
Max Phase: Preclinical
Molecular Formula: C11H12Br2ClN5O2
Molecular Weight: 441.51
Associated Items:
Representations
Canonical SMILES: NC1NC2c3c([nH]c(Br)c3Br)C(=O)N3C[C@H](Cl)[C@H](O)C23N1
Standard InChI: InChI=1S/C11H12Br2ClN5O2/c12-4-3-5(16-8(4)13)9(21)19-1-2(14)7(20)11(19)6(3)17-10(15)18-11/h2,6-7,10,16-18,20H,1,15H2/t2-,6?,7-,10?,11?/m0/s1
Standard InChI Key: NOTKSCQGGVKVIP-GAQQAGHNSA-N
Associated Targets(non-human)
L1210 27553 Activities
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 |
|---|
Properties
| Molecular Weight: 441.51 | Molecular Weight (Monoisotopic): 438.9046 | AlogP: 0.15 | #Rotatable Bonds: 0 |
| Polar Surface Area: 106.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.39 | CX Basic pKa: 5.53 | CX LogP: 0.82 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.37 | Np Likeness Score: 1.69 |
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):