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ID: ALA4745832
Max Phase: Preclinical
Molecular Formula: C21H21N3O3
Molecular Weight: 363.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c3c([nH]c2c1)[C@@H]1N(CC3)C(=O)c2c(OC)cccc2N1C
Standard InChI: InChI=1S/C21H21N3O3/c1-23-16-5-4-6-17(27-3)18(16)21(25)24-10-9-14-13-8-7-12(26-2)11-15(13)22-19(14)20(23)24/h4-8,11,20,22H,9-10H2,1-3H3/t20-/m0/s1
Standard InChI Key: WNMIZGXEPWFQCU-FQEVSTJZSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Phosphodiesterase 6C 123 Activities
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DNA topoisomerase II alpha 6317 Activities
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DNA topoisomerase I 7553 Activities
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Phosphodiesterase 1B 178 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 7A 1104 Activities
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Phosphodiesterase 8A 260 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 10A 5542 Activities
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Phosphodiesterase 11A 449 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 363.42 | Molecular Weight (Monoisotopic): 363.1583 | AlogP: 3.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: 0.23 |
References
| 1. Zhang T,Lai Z,Yuan S,Huang YY,Dong G,Sheng C,Ke H,Luo HB. (2020) Discovery of Evodiamine Derivatives as Highly Selective PDE5 Inhibitors Targeting a Unique Allosteric Pocket., 63 (17): [PMID:32794708] [10.1021/acs.jmedchem.0c00983] |
Source
Source(1):