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ID: ALA4853943
Max Phase: Preclinical
Molecular Formula: C18H23ClN2O2
Molecular Weight: 298.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1.Cl
Standard InChI: InChI=1S/C18H22N2O2.ClH/c1-18(2,3)13-6-9-16(21)15(10-13)17(22)20-14-7-4-12(11-19)5-8-14;/h4-10,21H,11,19H2,1-3H3,(H,20,22);1H
Standard InChI Key: NFUJJMVXDASVHY-UHFFFAOYSA-N
Associated Targets(Human)
Kallikrein 6 143 Activities
Thyroid hormone receptor beta-1 7926 Activities
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Plasminogen 2339 Activities
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Kallikrein 1 594 Activities
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Kallikrein 4 51 Activities
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Kallikrein 5 307 Activities
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Kallikrein 7 657 Activities
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Kallikrein 8 46 Activities
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Kallikrein 11 7 Activities
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Kallikrein 13 14 Activities
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Kallikrein 14 94 Activities
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Caspase-2 173 Activities
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Caspase-3 3632 Activities
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Caspase-6 1213 Activities
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Cathepsin L 3852 Activities
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Tissue-type plasminogen activator 1057 Activities
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Trypsin 2137 Activities
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Trypsin III 45 Activities
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Associated Targets(non-human)
Cortical neurone 420 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: 298.39 | Molecular Weight (Monoisotopic): 298.1681 | AlogP: 3.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.35 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.14 | CX Basic pKa: 9.29 | CX LogP: 2.52 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.92 |
References
| 1. Aït Amiri S, Deboux C, Soualmia F, Chaaya N, Louet M, Duplus E, Betuing S, Nait Oumesmar B, Masurier N, El Amri C.. (2021) Identification of First-in-Class Inhibitors of Kallikrein-Related Peptidase 6 That Promote Oligodendrocyte Differentiation., 64 (9.0): [PMID:33949859] [10.1021/acs.jmedchem.0c02175] |
Source
Source(1):