| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3138500
Max Phase: Preclinical
Molecular Formula: C30H45FN2O5S
Molecular Weight: 564.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C30H45FN2O5S/c1-17(4-9-27(36)33-25-8-5-20(16-24(25)31)39(32,37)38)21-6-7-22-28-23(11-13-30(21,22)3)29(2)12-10-19(34)14-18(29)15-26(28)35/h5,8,16-19,21-23,26,28,34-35H,4,6-7,9-15H2,1-3H3,(H,33,36)(H2,32,37,38)/t17-,18+,19-,21-,22+,23+,26+,28+,29+,30-/m1/s1
Standard InChI Key: FTBNARJZCWDIER-IAUMGMEGSA-N
Associated Targets(Human)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
CA4 Carbonic anhydrase IV (1713 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 564.76 | Molecular Weight (Monoisotopic): 564.3033 | AlogP: 4.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.49 | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.89 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.39 | Np Likeness Score: 0.69 |
References
| 1. Scozzafava A, Supuran CT.. (2002) Carbonic anhydrase inhibitors. Preparation of potent sulfonamides inhibitors incorporating bile acid tails., 12 (12): [PMID:12039560] [10.1016/s0960-894x(02)00252-4] |
Source
Source(1):