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ID: ALA3338445
Max Phase: Preclinical
Molecular Formula: C28H27ClN4O6
Molecular Weight: 551.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
Standard InChI: InChI=1S/C28H27ClN4O6/c1-35-22-9-8-17(11-21(22)29)14-31-27-20(15-32-28(33-27)39-16-19-7-5-6-10-30-19)25(34)18-12-23(36-2)26(38-4)24(13-18)37-3/h5-13,15H,14,16H2,1-4H3,(H,31,32,33)
Standard InChI Key: DJVBNZMSHDWOSI-UHFFFAOYSA-N
Associated Targets(Human)
PDE10A Tclin Phosphodiesterase 10A (5542 Activities)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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Associated Targets(non-human)
PDE5A Phosphodiesterase 5A (190 Activities)
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Corpus cavernosum (62 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: 551.00 | Molecular Weight (Monoisotopic): 550.1619 | AlogP: 4.98 | #Rotatable Bonds: 12 |
| Polar Surface Area: 113.92 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.49 | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -1.03 |
References
| 1. Sakamoto T, Koga Y, Hikota M, Matsuki K, Murakami M, Kikkawa K, Fujishige K, Kotera J, Omori K, Morimoto H, Yamada K.. (2014) Design and synthesis of novel 5-(3,4,5-trimethoxybenzoyl)-4-aminopyrimidine derivatives as potent and selective phosphodiesterase 5 inhibitors: scaffold hopping using a pseudo-ring by intramolecular hydrogen bond formation., 24 (22): [PMID:25442307] [10.1016/j.bmcl.2014.09.082] |
| 2. Amin HS, Parikh PK, Ghate MD.. (2021) Medicinal chemistry strategies for the development of phosphodiesterase 10A (PDE10A) inhibitors - An update of recent progress., 214 [PMID:33581555] [10.1016/j.ejmech.2021.113155] |
Source
Source(1):