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ID: ALA3634745
Max Phase: Preclinical
Molecular Formula: C27H19FN2O2
Molecular Weight: 422.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1
Standard InChI: InChI=1S/C27H19FN2O2/c28-21-10-5-20(6-11-21)27-24(15-16-26(31)30-27)18-8-13-23(14-9-18)32-17-22-12-7-19-3-1-2-4-25(19)29-22/h1-16H,17H2,(H,30,31)
Standard InChI Key: OOOKPENMJKOYJM-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 10A 5542 Activities
Phosphodiesterase 1A 251 Activities
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Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 7A 1104 Activities
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Phosphodiesterase 8A 260 Activities
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Phosphodiesterase 11A 449 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 5A 5113 Activities
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Phosphodiesterase 9A 1131 Activities
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Liver microsome 8277 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Cysteinyl leukotriene receptor 1 2118 Activities
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Dopamine receptor 115 Activities
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HERG 29587 Activities
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Norepinephrine transporter 10102 Activities
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Associated Targets(non-human)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1396 Activities
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cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 105 Activities
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Liver microsome 4459 Activities
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Liver microsome 341 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
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Mechanisms of Action
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Properties
| Molecular Weight: 422.46 | Molecular Weight (Monoisotopic): 422.1431 | AlogP: 5.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.78 | CX Basic pKa: 3.17 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.70 |
References
| 1. Lingam VS, Dahale DH, Rathi VE, Shingote YB, Thakur RR, Mindhe AS, Kummari S, Khairatkar-Joshi N, Bajpai M, Shah DM, Sapalya RS, Gullapalli S, Gupta PK, Gudi GS, Jadhav SB, Pattem R, Thomas A.. (2015) Design, Synthesis, and Pharmacological Evaluation of 5,6-Disubstituted Pyridin-2(1H)-one Derivatives as Phosphodiesterase 10A (PDE10A) Antagonists., 58 (20): [PMID:26421921] [10.1021/acs.jmedchem.5b01240] |
Source
Source(1):