| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3137799
Max Phase: Preclinical
Molecular Formula: C30H45BrN2O6S
Molecular Weight: 641.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[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]3C[C@H](O)[C@]12C
Standard InChI: InChI=1S/C30H45BrN2O6S/c1-16(4-9-27(37)33-24-8-5-19(14-23(24)31)40(32,38)39)20-6-7-21-28-22(15-26(36)30(20,21)3)29(2)11-10-18(34)12-17(29)13-25(28)35/h5,8,14,16-18,20-22,25-26,28,34-36H,4,6-7,9-13,15H2,1-3H3,(H,33,37)(H2,32,38,39)/t16-,17+,18-,20-,21+,22+,25-,26+,28+,29+,30-/m1/s1
Standard InChI Key: QQAPEFXFULIMKP-JCJMYGHPSA-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: 641.67 | Molecular Weight (Monoisotopic): 640.2182 | AlogP: 4.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 149.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.63 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.31 | Np Likeness Score: 1.12 |
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):