| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461665
Max Phase: Preclinical
Molecular Formula: C12H12BrN3O
Molecular Weight: 294.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(Br)cc1C1NCCc2nc[nH]c21
Standard InChI: InChI=1S/C12H12BrN3O/c13-7-1-2-10(17)8(5-7)11-12-9(3-4-14-11)15-6-16-12/h1-2,5-6,11,14,17H,3-4H2,(H,15,16)
Standard InChI Key: MSKJLTSZLHEHAR-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase VI 993 Activities
Carbonic anhydrase IV 2163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Carbonic anhydrase II 17698 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Carbonic anhydrase I 13240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 294.15 | Molecular Weight (Monoisotopic): 293.0164 | AlogP: 2.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.94 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.64 | CX Basic pKa: 8.71 | CX LogP: 1.00 | CX LogD: 0.76 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -0.10 |
References
| 1. Akocak S, Lolak N, Bua S, Nocentini A, Karakoc G, Supuran CT.. (2019) α-Carbonic anhydrases are strongly activated by spinaceamine derivatives., 27 (5): [PMID:30683554] [10.1016/j.bmc.2019.01.017] |
Source
Source(1):