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ID: ALA4862261
Max Phase: Preclinical
Molecular Formula: C19H19ClN2O3
Molecular Weight: 322.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(O)c(C(=O)Nc3ccc(CN)cc3)ccc2c1.Cl
Standard InChI: InChI=1S/C19H18N2O3.ClH/c1-24-15-7-9-16-13(10-15)4-8-17(18(16)22)19(23)21-14-5-2-12(11-20)3-6-14;/h2-10,22H,11,20H2,1H3,(H,21,23);1H
Standard InChI Key: FIHKGTSOGOIHCC-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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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: 322.36 | Molecular Weight (Monoisotopic): 322.1317 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.58 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.66 | CX Basic pKa: 9.27 | CX LogP: 1.76 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.57 |
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):