ID: ALA562513
Chembl Id: CHEMBL562513
Cas Number: 898563-00-3
PubChem CID: 11648276
Max Phase: Preclinical
Molecular Formula: C26H19F3N4O
Molecular Weight: 460.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
Standard InChI: InChI=1S/C26H19F3N4O/c27-26(28,29)17-33-15-23(18-11-13-30-14-12-18)25(32-33)20-6-9-22(10-7-20)34-16-21-8-5-19-3-1-2-4-24(19)31-21/h1-15H,16-17H2
Standard InChI Key: NOIXNOMHHWGUTG-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 460.46 | Molecular Weight (Monoisotopic): 460.1511 | AlogP: 6.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.30 | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.20 |
| 1. Verhoest PR, Chapin DS, Corman M, Fonseca K, Harms JF, Hou X, Marr ES, Menniti FS, Nelson F, O'Connor R, Pandit J, Proulx-Lafrance C, Schmidt AW, Schmidt CJ, Suiciak JA, Liras S.. (2009) Discovery of a novel class of phosphodiesterase 10A inhibitors and identification of clinical candidate 2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the treatment of schizophrenia., 52 (16): [PMID:19630403] [10.1021/jm900521k] |
| 2. Zhang Z, Lu X, Xu J, Rothfuss J, Mach RH, Tu Z.. (2011) Synthesis and in vitro evaluation of new analogues as inhibitors for phosphodiesterase 10A., 46 (9): [PMID:21705115] [10.1016/j.ejmech.2011.05.072] |
| 3. Bauer U, Giordanetto F, Bauer M, O'Mahony G, Johansson KE, Knecht W, Hartleib-Geschwindner J, Carlsson ET, Enroth C.. (2012) Discovery of 4-hydroxy-1,6-naphthyridine-3-carbonitrile derivatives as novel PDE10A inhibitors., 22 (5): [PMID:22321214] [10.1016/j.bmcl.2012.01.046] |
| 4. Chappie TA, Helal CJ, Hou X.. (2012) Current landscape of phosphodiesterase 10A (PDE10A) inhibition., 55 (17): [PMID:22834877] [10.1021/jm3004976] |
| 5. Das S, Harde RL, Shelke DE, Khairatkar-Joshi N, Bajpai M, Sapalya RS, Surve HV, Gudi GS, Pattem R, Behera DB, Jadhav SB, Thomas A.. (2014) Design, synthesis and pharmacological evaluation of novel polycyclic heteroarene ethers as PDE10A inhibitors: Part I., 24 (9): [PMID:24725435] [10.1016/j.bmcl.2014.03.054] |
| 6. Dore A, Asproni B, Scampuddu A, Pinna GA, Christoffersen CT, Langgård M, Kehler J.. (2014) Synthesis and SAR study of novel tricyclic pyrazoles as potent phosphodiesterase 10A inhibitors., 84 [PMID:25016376] [10.1016/j.ejmech.2014.07.020] |
| 7. Umar T, Hoda N. (2015) Selective inhibitors of phosphodiesterases: therapeutic promise for neurodegenerative disorders, 6 (12): [10.1039/C5MD00419E] |
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