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ID: ALA608399
Max Phase: Preclinical
Molecular Formula: C22H15FN2O3
Molecular Weight: 374.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(Cc2ccc(-c3cccnc3)cc2)c2cccc(F)c2c1=O
Standard InChI: InChI=1S/C22H15FN2O3/c23-18-4-1-5-19-20(18)21(26)17(22(27)28)13-25(19)12-14-6-8-15(9-7-14)16-3-2-10-24-11-16/h1-11,13H,12H2,(H,27,28)
Standard InChI Key: RWAHKTYMXPBNIM-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M1 12690 Activities
Serum 1292 Activities
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Associated Targets(non-human)
Cerebrospinal fluid 288 Activities
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Serum 604 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: 374.37 | Molecular Weight (Monoisotopic): 374.1067 | AlogP: 3.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.19 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.09 | CX Basic pKa: 4.71 | CX LogP: 3.47 | CX LogD: 2.32 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.15 |
References
| 1. Yang FV, Shipe WD, Bunda JL, Nolt MB, Wisnoski DD, Zhao Z, Barrow JC, Ray WJ, Ma L, Wittmann M, Seager MA, Koeplinger KA, Hartman GD, Lindsley CW.. (2010) Parallel synthesis of N-biaryl quinolone carboxylic acids as selective M(1) positive allosteric modulators., 20 (2): [PMID:20004574] [10.1016/j.bmcl.2009.11.100] |
Source
Source(1):