ID: ALA5272977
Chembl Id: CHEMBL5272977
Max Phase: Preclinical
Molecular Formula: C12H9Br2ClN4OS
Molecular Weight: 452.56
Associated Items:
Canonical SMILES: O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc(Br)c(Br)[nH]1
Standard InChI: InChI=1S/C12H9Br2ClN4OS/c13-8-5-9(17-10(8)14)11(20)18-19-12(21)16-7-3-1-6(15)2-4-7/h1-5,17H,(H,18,20)(H2,16,19,21)
Standard InChI Key: JXKLBUICVOFNOR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: | 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: 452.56 | Molecular Weight (Monoisotopic): 449.8552 | AlogP: 3.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.95 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.41 | Np Likeness Score: -1.47 |
| 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(1):
