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ID: ALA2019112
Max Phase: Preclinical
Molecular Formula: C24H29N5O3S
Molecular Weight: 467.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CCN(C(C)=O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C24H29N5O3S/c1-15(30)28-10-12-29(13-11-28)17-8-9-18(19(14-17)32-2)22-25-23(31)20-21(27-33-24(20)26-22)16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13H2,1-2H3,(H,25,26,31)
Standard InChI Key: ZTLKRJZFVLSTRU-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 7A 1104 Activities
Phosphodiesterase 7B 96 Activities
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Phosphodiesterase 1A 251 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 5A 5113 Activities
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Phosphodiesterase 8A 260 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 10A 5542 Activities
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Phosphodiesterase 11A 449 Activities
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Liver microsomes 16955 Activities
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Associated Targets(non-human)
Liver microsomes 8692 Activities
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Liver 8163 Activities
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Brain 4256 Activities
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Plasma 10718 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
| 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: 467.60 | Molecular Weight (Monoisotopic): 467.1991 | AlogP: 3.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.99 | CX Basic pKa: 1.68 | CX LogP: 3.03 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -1.23 |
References
| 1. Banerjee A, Yadav PS, Bajpai M, Sangana RR, Gullapalli S, Gudi GS, Gharat LA.. (2012) Isothiazole and isoxazole fused pyrimidones as PDE7 inhibitors: SAR and pharmacokinetic evaluation., 22 (9): [PMID:22487174] [10.1016/j.bmcl.2012.03.025] |
Source
Source(1):