| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3138140
Max Phase: Preclinical
Molecular Formula: C31H48N2O5S
Molecular Weight: 560.80
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]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C31H48N2O5S/c1-19(4-11-28(36)33-18-20-5-7-23(8-6-20)39(32,37)38)24-9-10-25-29-26(13-15-31(24,25)3)30(2)14-12-22(34)16-21(30)17-27(29)35/h5-8,19,21-22,24-27,29,34-35H,4,9-18H2,1-3H3,(H,33,36)(H2,32,37,38)/t19-,21+,22-,24-,25+,26+,27-,29+,30+,31-/m1/s1
Standard InChI Key: PPQLORDMWHZSNC-DRYHQTNHSA-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: 560.80 | Molecular Weight (Monoisotopic): 560.3284 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| 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: 10.22 | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.39 | Np Likeness Score: 1.02 |
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):