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ID: ALA4473550
Max Phase: Preclinical
Molecular Formula: C15H19N3O3
Molecular Weight: 289.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C2NCCc3nc[nH]c32)cc(OC)c1OC
Standard InChI: InChI=1S/C15H19N3O3/c1-19-11-6-9(7-12(20-2)15(11)21-3)13-14-10(4-5-16-13)17-8-18-14/h6-8,13,16H,4-5H2,1-3H3,(H,17,18)
Standard InChI Key: VYKDKBZUOBCVTK-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: Yes | 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: 289.34 | Molecular Weight (Monoisotopic): 289.1426 | AlogP: 1.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.56 | CX Basic pKa: 7.49 | CX LogP: 0.71 | CX LogD: 0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: 0.03 |
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):