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ID: ALA3092935
Max Phase: Preclinical
Molecular Formula: C34H50N4O11S
Molecular Weight: 722.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
Standard InChI: InChI=1S/C34H50N4O11S/c1-5-9-16-27(39)45-22-26-31(47-28(40)17-10-6-2)32(48-29(41)18-11-7-3)33(49-30(42)19-12-8-4)34(46-26)38-21-25(36-37-38)23-14-13-15-24(20-23)50(35,43)44/h13-15,20-21,26,31-34H,5-12,16-19,22H2,1-4H3,(H2,35,43,44)/t26-,31-,32+,33-,34-/m1/s1
Standard InChI Key: HYPUCEMBDNDVQU-VQHOHFBQSA-N
Associated Targets(Human)
Carbonic anhydrase XIV 1305 Activities
Carbonic anhydrase XII 6231 Activities
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Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase I 13240 Activities
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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: 722.86 | Molecular Weight (Monoisotopic): 722.3197 | AlogP: 4.53 | #Rotatable Bonds: 20 |
| Polar Surface Area: 205.30 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.03 | CX Basic pKa: | CX LogP: 6.37 | CX LogD: 6.37 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.15 | Np Likeness Score: -0.22 |
References
| 1. Carroux CJ, Rankin GM, Moeker J, Bornaghi LF, Katneni K, Morizzi J, Charman SA, Vullo D, Supuran CT, Poulsen SA.. (2013) A prodrug approach toward cancer-related carbonic anhydrase inhibition., 56 (23): [PMID:24200125] [10.1021/jm401163e] |
Source
Source(1):