| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450233
Max Phase: Preclinical
Molecular Formula: C19H21FN6O3S
Molecular Weight: 432.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](C(=O)NCc1cc([18F])ccn1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
Standard InChI: InChI=1S/C19H21FN6O3S/c1-12(2)18(19(27)23-10-15-9-14(20)7-8-22-15)26-11-17(24-25-26)13-3-5-16(6-4-13)30(21,28)29/h3-9,11-12,18H,10H2,1-2H3,(H,23,27)(H2,21,28,29)/t18-/m1/s1/i20-1
Standard InChI Key: IPERHNHZPVSTKP-CPKALHAASA-N
Associated Targets(non-human)
Carbonic anhydrase II 205 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 432.48 | Molecular Weight (Monoisotopic): 432.1380 | AlogP: 1.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 3.76 | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.69 |
References
| 1. Bosc D, Camberlein V, Gealageas R, Castillo-Aguilera O, Deprez B, Deprez-Poulain R.. (2020) Kinetic Target-Guided Synthesis: Reaching the Age of Maturity., 63 (8): [PMID:31820982] [10.1021/acs.jmedchem.9b01183] |
Source
Source(1):