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ID: ALA3092936
Max Phase: Preclinical
Molecular Formula: C30H42N4O11S
Molecular Weight: 666.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
Standard InChI: InChI=1S/C30H42N4O11S/c1-5-10-23(35)41-18-22-27(43-24(36)11-6-2)28(44-25(37)12-7-3)29(45-26(38)13-8-4)30(42-22)34-17-21(32-33-34)19-14-9-15-20(16-19)46(31,39)40/h9,14-17,22,27-30H,5-8,10-13,18H2,1-4H3,(H2,31,39,40)/t22-,27-,28+,29-,30-/m1/s1
Standard InChI Key: FMWVEUQSXVRCFQ-NRCRZUOTSA-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: 666.75 | Molecular Weight (Monoisotopic): 666.2571 | AlogP: 2.97 | #Rotatable Bonds: 16 |
| 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: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.20 | 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):