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ID: ALA4861435
Max Phase: Preclinical
Molecular Formula: C17H18N6O4S2
Molecular Weight: 434.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc2c(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cnn2c1C
Standard InChI: InChI=1S/C17H18N6O4S2/c1-3-27-16(24)13-8-19-15-14(9-20-23(15)10(13)2)22-17(28)21-11-4-6-12(7-5-11)29(18,25)26/h4-9H,3H2,1-2H3,(H2,18,25,26)(H2,21,22,28)
Standard InChI Key: YTHGUKNIARZOBD-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase VA 1168 Activities
Carbonic anhydrase I 13240 Activities
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Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase XII 6231 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: 434.50 | Molecular Weight (Monoisotopic): 434.0831 | AlogP: 1.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.30 | CX Basic pKa: 0.61 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -2.19 |
References
| 1. Gumus A, Bozdag M, Angeli A, Peat TS, Carta F, Supuran CT, Selleri S.. (2021) Privileged scaffolds in medicinal chemistry: Studies on pyrazolo[1,5-a]pyrimidines on sulfonamide containing Carbonic Anhydrase inhibitors., 49 [PMID:34371130] [10.1016/j.bmcl.2021.128309] |
Source
Source(1):