| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3138149
Max Phase: Preclinical
Molecular Formula: C26H42N4O5S2
Molecular Weight: 554.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[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/C26H42N4O5S2/c1-14(4-7-21(33)28-23-29-30-24(36-23)37(27,34)35)17-5-6-18-22-19(9-11-26(17,18)3)25(2)10-8-16(31)12-15(25)13-20(22)32/h14-20,22,31-32H,4-13H2,1-3H3,(H2,27,34,35)(H,28,29,33)/t14-,15+,16-,17-,18+,19+,20+,22+,25+,26-/m1/s1
Standard InChI Key: PPVXMKZCXKRWAJ-JCWHBUNMSA-N
Associated Targets(Human)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
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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: 554.78 | Molecular Weight (Monoisotopic): 554.2597 | AlogP: 3.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 155.50 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.53 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 1.84 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: 0.82 |
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):