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ID: ALA5206534
Max Phase: Preclinical
Molecular Formula: C20H23N5OS
Molecular Weight: 381.51
Associated Items:
Representations
Canonical SMILES: Cc1cccc2sc(NC(=O)CCN3CCN(c4ccncc4)CC3)nc12
Standard InChI: InChI=1S/C20H23N5OS/c1-15-3-2-4-17-19(15)23-20(27-17)22-18(26)7-10-24-11-13-25(14-12-24)16-5-8-21-9-6-16/h2-6,8-9H,7,10-14H2,1H3,(H,22,23,26)
Standard InChI Key: SPXJUIUQOLDKNX-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
BCHE Tclin Butyrylcholinesterase (7174 Activities)
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GRIN2B Tclin Glutamate [NMDA] receptor subunit epsilon 2 (467 Activities)
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P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)
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SH-SY5Y (11521 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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Associated Targets(non-human)
SIGMAR1 Sigma-1 receptor (3326 Activities)
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Tmem97 Sigma intracellular receptor 2 (922 Activities)
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Danio rerio (3092 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 381.51 | Molecular Weight (Monoisotopic): 381.1623 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.36 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.96 | CX Basic pKa: 8.79 | CX LogP: 2.25 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -2.50 |
References
| 1. Turgutalp B, Bhattarai P, Ercetin T, Luise C, Reis R, Gurdal EE, Isaak A, Biriken D, Dinter E, Sipahi H, Schepmann D, Junker A, Wünsch B, Sippl W, Gulcan HO, Kizil C, Yarim M.. (2022) Discovery of Potent Cholinesterase Inhibition-Based Multi-Target-Directed Lead Compounds for Synaptoprotection in Alzheimer's Disease., 65 (18.0): [PMID:36084304] [10.1021/acs.jmedchem.2c01003] |
Source
Source(1):