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ID: ALA161602
Max Phase: Preclinical
Molecular Formula: C20H19N5O3
Molecular Weight: 377.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)CC1
Standard InChI: InChI=1S/C20H19N5O3/c1-23-8-10-24(11-9-23)20(26)17-13-15-5-3-7-21-18(15)19(22-17)14-4-2-6-16(12-14)25(27)28/h2-7,12-13H,8-11H2,1H3
Standard InChI Key: ODTOBENNZQIDCO-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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PDE3A Tclin Phosphodiesterase 3 (1749 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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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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 377.40 | Molecular Weight (Monoisotopic): 377.1488 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.67 | CX LogP: 2.42 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.61 |
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):