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ID: ALA2019021
Max Phase: Preclinical
Molecular Formula: C18H20N4O2S
Molecular Weight: 356.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C18H20N4O2S/c1-24-13-9-11(19)7-8-12(13)16-20-17(23)14-15(22-25-18(14)21-16)10-5-3-2-4-6-10/h7-10H,2-6,19H2,1H3,(H,20,21,23)
Standard InChI Key: DNHMCBAUCKMZOU-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
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Properties
| Molecular Weight: 356.45 | Molecular Weight (Monoisotopic): 356.1307 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 3.10 | CX LogP: 3.02 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.83 |
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):