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ID: ALA4850236
Max Phase: Preclinical
Molecular Formula: C23H27F3N4O
Molecular Weight: 432.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
Standard InChI: InChI=1S/C23H27F3N4O/c24-17-9-19(23(26)20(25)10-17)21-1-2-22(29-28-21)27-18-7-15-12-30(13-16(15)8-18)11-14-3-5-31-6-4-14/h1-2,9-10,14-16,18H,3-8,11-13H2,(H,27,29)/t15-,16+,18+
Standard InChI Key: ITSKPCHXUYILTR-VQFNDLOPSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M2 10671 Activities
Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Acetylcholinesterase 18204 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M2 and M4 224 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A5 525 Activities
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Sigma opioid receptor 6358 Activities
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HERG 29587 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Associated Targets(non-human)
Muscarinic acetylcholine receptor M4 559 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: Unknown | 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: 432.49 | Molecular Weight (Monoisotopic): 432.2137 | AlogP: 4.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.28 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.83 | CX LogP: 3.16 | CX LogD: 0.00 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.72 | Np Likeness Score: -1.33 |
References
| 1. Spock M, Carter TR, Bollinger KA, Han C, Baker LA, Rodriguez AL, Peng L, Dickerson JW, Qi A, Rook JM, O'Neill JC, Watson KJ, Chang S, Bridges TM, Engers JL, Engers DW, Niswender CM, Conn PJ, Lindsley CW, Bender AM.. (2021) Discovery of VU6028418: A Highly Selective and Orally Bioavailable M4 Muscarinic Acetylcholine Receptor Antagonist., 12 (8.0): [PMID:34413964] [10.1021/acsmedchemlett.1c00363] |
Source
Source(1):