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ID: ALA596276
Max Phase: Preclinical
Molecular Formula: C15H11NO
Molecular Weight: 221.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc2c1-c1[nH]c3ccccc3c1C2
Standard InChI: InChI=1S/C15H11NO/c17-13-7-3-4-9-8-11-10-5-1-2-6-12(10)16-15(11)14(9)13/h1-7,16-17H,8H2
Standard InChI Key: NBGIRTVZPOCBPT-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase IV 2163 Activities
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Carbonic anhydrase VI 993 Activities
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Associated Targets(non-human)
Carbonic anhydrase 3 27 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
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Properties
| Molecular Weight: 221.26 | Molecular Weight (Monoisotopic): 221.0841 | AlogP: 3.44 | #Rotatable Bonds: 0 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.47 | Np Likeness Score: 0.53 |
References
| 1. Talaz O, Gülçin I, Göksu S, Saracoglu N.. (2009) Antioxidant activity of 5,10-dihydroindeno[1,2-b]indoles containing substituents on dihydroindeno part., 17 (18): [PMID:19683932] [10.1016/j.bmc.2009.07.077] |
| 2. Ekinci D, Cavdar H, Durdagi S, Talaz O, Sentürk M, Supuran CT.. (2012) Structure-activity relationships for the interaction of 5,10-dihydroindeno[1,2-b]indole derivatives with human and bovine carbonic anhydrase isoforms I, II, III, IV and VI., 49 [PMID:22245047] [10.1016/j.ejmech.2011.12.022] |
Source
Source(1):