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ID: ALA5171560
Max Phase: Preclinical
Molecular Formula: C21H28N2O3
Molecular Weight: 356.47
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)c2c(c3ccc(C)nc31)O[C@@](C)(CCO)C[C@H]2C=C(C)C
Standard InChI: InChI=1S/C21H28N2O3/c1-6-23-19-16(8-7-14(4)22-19)18-17(20(23)25)15(11-13(2)3)12-21(5,26-18)9-10-24/h7-8,11,15,24H,6,9-10,12H2,1-5H3/t15-,21+/m1/s1
Standard InChI Key: IOKJCBWLGAJZFW-VFNWGFHPSA-N
Associated Targets(Human)
PDE10A Tclin Phosphodiesterase 10A (5542 Activities)
PDE7A Tclin Phosphodiesterase 7A (1104 Activities)
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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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PDE4B Tclin Phosphodiesterase 4B (2748 Activities)
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PDE1B Tclin Phosphodiesterase 1B (178 Activities)
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PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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PDE8A Tclin Phosphodiesterase 8A (260 Activities)
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PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
RAW264.7 (28094 Activities)
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Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 356.47 | Molecular Weight (Monoisotopic): 356.2100 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.53 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: 0.77 |
References
| 1. Song Z, Huang YY, Hou KQ, Liu L, Zhou F, Huang Y, Wan G, Luo HB, Xiong XF.. (2022) Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis., 65 (5.0): [PMID:35188767] [10.1021/acs.jmedchem.1c02058] |
Source
Source(1):