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ID: ALA161465
Max Phase: Preclinical
Molecular Formula: C20H13N3O2
Molecular Weight: 327.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)cc3cccnc23)c1
Standard InChI: InChI=1S/C20H13N3O2/c24-23(25)17-10-4-8-15(12-17)20-19-16(9-5-11-21-19)13-18(22-20)14-6-2-1-3-7-14/h1-13H
Standard InChI Key: SRVUGPYWYLBZNI-UHFFFAOYSA-N
Associated Targets(Human)
PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
PDE4C Tclin Phosphodiesterase 4C (258 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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Homo sapiens (32628 Activities)
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Associated Targets(non-human)
Pde4b Phosphodiesterase 4B (44 Activities)
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Pde4d Phosphodiesterase 4 (578 Activities)
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Rattus norvegicus (775804 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
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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: 327.34 | Molecular Weight (Monoisotopic): 327.1008 | AlogP: 4.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.73 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -1.22 |
References
| 1. Hersperger R, Bray-French K, Mazzoni L, Müller T.. (2000) Palladium-catalyzed cross-coupling reactions for the synthesis of 6, 8-disubstituted 1,7-naphthyridines: a novel class of potent and selective phosphodiesterase type 4D inhibitors., 43 (4): [PMID:10691693] [10.1021/jm991094u] |
Source
Source(1):