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ID: ALA4576021
Max Phase: Preclinical
Molecular Formula: C13H14BrN3
Molecular Weight: 292.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Br)cc1C1NCCc2nc[nH]c21
Standard InChI: InChI=1S/C13H14BrN3/c1-8-2-3-9(14)6-10(8)12-13-11(4-5-15-12)16-7-17-13/h2-3,6-7,12,15H,4-5H2,1H3,(H,16,17)
Standard InChI Key: HGCUYOQOTUBYPS-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase VI 993 Activities
Carbonic anhydrase IV 2163 Activities
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Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase I 13240 Activities
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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 |
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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: 292.18 | Molecular Weight (Monoisotopic): 291.0371 | AlogP: 2.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.71 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.56 | CX Basic pKa: 7.77 | CX LogP: 2.47 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -0.65 |
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):