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ID: ALA537465
Max Phase: Preclinical
Molecular Formula: C33H29ClN4O5
Molecular Weight: 560.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
Standard InChI: InChI=1S/C33H28N4O5.ClH/c1-3-42-29-14-22-13-23(18-38)27(19-39)31(26(22)16-28(29)41-2)20-10-12-35-30(15-20)37-33(40)25-9-5-4-8-24(25)32(36-37)21-7-6-11-34-17-21;/h4-17,38-39H,3,18-19H2,1-2H3;1H
Standard InChI Key: CAEUCPKDRSRQJR-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 1 671 Activities
Phosphodiesterase 3 1749 Activities
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Phosphodiesterase 4 3344 Activities
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Phosphodiesterase 5A 5113 Activities
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Associated Targets(non-human)
Cavia porcellus 23802 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: 560.61 | Molecular Weight (Monoisotopic): 560.2060 | AlogP: 5.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.19 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: -0.55 |
References
| 1. Ukita T, Sugahara M, Terakawa Y, Kuroda T, Wada K, Nakata A, Ohmachi Y, Kikkawa H, Ikezawa K, Naito K.. (1999) Novel, potent, and selective phosphodiesterase-4 inhibitors as antiasthmatic agents: synthesis and biological activities of a series of 1-pyridylnaphthalene derivatives., 42 (6): [PMID:10090791] [10.1021/jm980314l] |
Source
Source(1):