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ID: ALA4099555
Max Phase: Preclinical
Molecular Formula: C16H12F3N5O4S2
Molecular Weight: 459.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1
Standard InChI: InChI=1S/C16H12F3N5O4S2/c17-16(18,19)28-9-3-6-12-11(7-9)13(14(25)22-12)23-24-15(29)21-8-1-4-10(5-2-8)30(20,26)27/h1-7H,(H2,20,26,27)(H2,21,24,29)(H,22,23,25)
Standard InChI Key: FVRILZSQYOMVMX-UHFFFAOYSA-N
Associated Targets(Human)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
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CA9 Tclin Carbonic anhydrase IX (8255 Activities)
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CA11 Tchem Carbonic anhydrase-related protein 2 (23 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 459.43 | Molecular Weight (Monoisotopic): 459.0283 | AlogP: 1.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 134.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.84 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.83 |
References
| 1. Karalı N, Akdemir A, Göktaş F, Eraslan Elma P, Angeli A, Kızılırmak M, Supuran CT.. (2017) Novel sulfonamide-containing 2-indolinones that selectively inhibit tumor-associated alpha carbonic anhydrases., 25 (14): [PMID:28545816] [10.1016/j.bmc.2017.05.029] |
Source
Source(1):