| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3137755
Max Phase: Preclinical
Molecular Formula: C31H42N2O6S
Molecular Weight: 570.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
Standard InChI: InChI=1S/C31H42N2O6S/c1-18(4-11-28(37)33-17-19-5-7-22(8-6-19)40(32,38)39)23-9-10-24-29-25(16-27(36)31(23,24)3)30(2)13-12-21(34)14-20(30)15-26(29)35/h5-8,18,20,23-25,29H,4,9-17H2,1-3H3,(H,33,37)(H2,32,38,39)/t18-,20+,23-,24+,25+,29+,30+,31-/m1/s1
Standard InChI Key: DNSVDTBJUADMCQ-RGGQTZMXSA-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: 570.75 | Molecular Weight (Monoisotopic): 570.2764 | AlogP: 3.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 140.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.22 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.51 | Np Likeness Score: 0.92 |
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):