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ID: ALA4074744
Max Phase: Preclinical
Molecular Formula: C18H15BrF3N5O
Molecular Weight: 454.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1
Standard InChI: InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
Standard InChI Key: TTWAYHJJEHLVNR-LBPRGKRZSA-N
Associated Targets(Human)
Phosphodiesterase 2A 1799 Activities
Liver 3974 Activities
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Phosphodiesterase 1B 178 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 10A 5542 Activities
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Phosphodiesterase 5A 5113 Activities
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Phosphodiesterase 6C 123 Activities
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Phosphodiesterase 7A 1104 Activities
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Phosphodiesterase 8A 260 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 11A 449 Activities
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Associated Targets(non-human)
Liver 4264 Activities
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Phosphodiesterase 2A 55 Activities
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Rattus norvegicus 775804 Activities
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Brain 4256 Activities
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Cerebrospinal fluid 288 Activities
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Plasma 10718 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: 454.25 | Molecular Weight (Monoisotopic): 453.0412 | AlogP: 3.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.75 |
References
| 1. Gomez L, Massari ME, Vickers T, Freestone G, Vernier W, Ly K, Xu R, McCarrick M, Marrone T, Metz M, Yan YG, Yoder ZW, Lemus R, Broadbent NJ, Barido R, Warren N, Schmelzer K, Neul D, Lee D, Andersen CB, Sebring K, Aertgeerts K, Zhou X, Tabatabaei A, Peters M, Breitenbucher JG.. (2017) Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders., 60 (5): [PMID:28165743] [10.1021/acs.jmedchem.6b01793] |
Source
Source(1):