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ID: ALA2042690
Max Phase: Preclinical
Molecular Formula: C20H20N4O3
Molecular Weight: 364.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(CN2CCN(c3ccncc3)CC2)c2ccccn2c1=O
Standard InChI: InChI=1S/C20H20N4O3/c25-19-17(20(26)27)13-15(18-3-1-2-8-24(18)19)14-22-9-11-23(12-10-22)16-4-6-21-7-5-16/h1-8,13H,9-12,14H2,(H,26,27)
Standard InChI Key: ZIOKDFIGZMMNDZ-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M1 12690 Activities
Associated Targets(non-human)
Plasma 10718 Activities
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Brain 4256 Activities
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Cerebrospinal fluid 288 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: 364.41 | Molecular Weight (Monoisotopic): 364.1535 | AlogP: 1.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.15 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: 8.74 | CX LogP: -0.79 | CX LogD: -1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -1.31 |
References
| 1. Kuduk SD, Chang RK, Di Marco CN, Ray WJ, Ma L, Wittmann M, Seager MA, Koeplinger KA, Thompson CD, Hartman GD, Bilodeau MT.. (2010) Quinolizidinone carboxylic acids as CNS penetrant, selective m1 allosteric muscarinic receptor modulators., 1 (6): [PMID:24900206] [10.1021/ml100095k] |
Source
Source(1):