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ID: ALA1507034
Max Phase: Preclinical
Molecular Formula: C24H19ClN2O2
Molecular Weight: 402.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C24H19ClN2O2/c1-16-6-8-17(9-7-16)22(28)26-14-15-27-23(29)20-4-2-3-5-21(20)24(26,27)18-10-12-19(25)13-11-18/h2-13H,14-15H2,1H3
Standard InChI Key: XOCSVAZNXJAYRP-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Survival motor neuron protein 34246 Activities
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Neuropeptide S receptor 15785 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 Activities
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Protein Wnt-3a 429 Activities
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Zinc finger protein GLI1 501 Activities
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Respiratory syncytial virus 3434 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: 402.88 | Molecular Weight (Monoisotopic): 402.1135 | AlogP: 4.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.50 |
References
| 1. PubChem BioAssay data set, |
| 2. Gentry PR, Kokubo M, Bridges TM, Kett NR, Harp JM, Cho HP, Smith E, Chase P, Hodder PS, Niswender CM, Daniels JS, Conn PJ, Wood MR, Lindsley CW.. (2013) Discovery of the first M5-selective and CNS penetrant negative allosteric modulator (NAM) of a muscarinic acetylcholine receptor: (S)-9b-(4-chlorophenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5(9bH)-one (ML375)., 56 (22): [PMID:24164599] [10.1021/jm4013246] |
| 3. Bond S, Draffan AG, Fenner JE, Lambert J, Lim CY, Lin B, Luttick A, Mitchell JP, Morton CJ, Nearn RH, Sanford V, Stanislawski PC, Tucker SP.. (2015) The discovery of 1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-ones as a new class of respiratory syncytial virus (RSV) fusion inhibitors. Part 1., 25 (4): [PMID:25595682] [10.1016/j.bmcl.2014.11.018] |
Source
Source(2):