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ID: ALA3964627
Max Phase: Preclinical
Molecular Formula: C25H23ClN2O5S
Molecular Weight: 498.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(C(=O)c1ccc(-c2cc(OC)c(Cl)c(OC)c2)o1)c1ccc(-c2nnc(C)s2)cc1
Standard InChI: InChI=1S/C25H23ClN2O5S/c1-5-32-24(15-6-8-16(9-7-15)25-28-27-14(2)34-25)23(29)19-11-10-18(33-19)17-12-20(30-3)22(26)21(13-17)31-4/h6-13,24H,5H2,1-4H3
Standard InChI Key: QQHJRLKSCSRMEM-UHFFFAOYSA-N
Associated Targets(Human)
PDE1A Tclin Phosphodiesterase 1A (251 Activities)
PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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PDE7A Tclin Phosphodiesterase 7A (1104 Activities)
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PDE8A Tclin Phosphodiesterase 8A (260 Activities)
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PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
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PDE10A Tclin Phosphodiesterase 10A (5542 Activities)
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PDE11A Tchem Phosphodiesterase 11A (449 Activities)
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Associated Targets(non-human)
PDE6A Phosphodiesterase 6A (40 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: 498.99 | Molecular Weight (Monoisotopic): 498.1016 | AlogP: 6.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.41 | CX Basic pKa: 0.69 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -0.82 |
References
| 1. (2016) Optically active PDE10 inhibitor, |
Source
Source(1):