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ID: ALA4855993
Max Phase: Preclinical
Molecular Formula: C16H16N6O5S
Molecular Weight: 404.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)O)cnc2c(NC(=O)NCc3ccc(S(N)(=O)=O)cc3)cnn12
Standard InChI: InChI=1S/C16H16N6O5S/c1-9-12(15(23)24)7-18-14-13(8-20-22(9)14)21-16(25)19-6-10-2-4-11(5-3-10)28(17,26)27/h2-5,7-8H,6H2,1H3,(H,23,24)(H2,17,26,27)(H2,19,21,25)
Standard InChI Key: OUMIGDCSIWOFIL-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: 404.41 | Molecular Weight (Monoisotopic): 404.0903 | AlogP: 0.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 168.78 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.46 | CX Basic pKa: 0.59 | CX LogP: -0.03 | CX LogD: -3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.99 |
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):