ID: ALA593037
Chembl Id: CHEMBL593037
PubChem CID: 46225608
Max Phase: Preclinical
Molecular Formula: C17H15NO2
Molecular Weight: 265.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(c(OC)c1)-c1[nH]c3ccccc3c1C2
Standard InChI: InChI=1S/C17H15NO2/c1-19-11-7-10-8-13-12-5-3-4-6-14(12)18-17(13)16(10)15(9-11)20-2/h3-7,9,18H,8H2,1-2H3
Standard InChI Key: MMBFXDAGMDPGOJ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 265.31 | Molecular Weight (Monoisotopic): 265.1103 | AlogP: 3.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.22 | CX Basic pKa: ┄ | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: 0.40 |
| 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] |
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