| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3138171
Max Phase: Preclinical
Molecular Formula: C31H44N2O5S2
Molecular Weight: 588.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C31H44N2O5S2/c1-18(4-11-28(35)38-21-6-10-26-27(17-21)39-29(33-26)40(32,36)37)23-8-9-24-22-7-5-19-16-20(34)12-14-30(19,2)25(22)13-15-31(23,24)3/h6,10,17-20,22-25,34H,4-5,7-9,11-16H2,1-3H3,(H2,32,36,37)/t18-,19-,20-,22+,23-,24+,25+,30+,31-/m1/s1
Standard InChI Key: MNGFBHCFZCPARZ-VQRJQWSISA-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: 588.84 | Molecular Weight (Monoisotopic): 588.2692 | AlogP: 6.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.50 | CX Basic pKa: | CX LogP: 6.26 | CX LogD: 6.04 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: 0.79 |
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):