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ID: ALA4444137
Max Phase: Preclinical
Molecular Formula: C12H13N3O
Molecular Weight: 215.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1C1NCCc2nc[nH]c21
Standard InChI: InChI=1S/C12H13N3O/c16-10-4-2-1-3-8(10)11-12-9(5-6-13-11)14-7-15-12/h1-4,7,11,13,16H,5-6H2,(H,14,15)
Standard InChI Key: BQHJAVKUXUYTOB-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: 215.26 | Molecular Weight (Monoisotopic): 215.1059 | AlogP: 1.35 | #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: 7.96 | CX Basic pKa: 8.96 | CX LogP: 0.30 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: 0.07 |
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):