| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3787484
Max Phase: Preclinical
Molecular Formula: C19H23N3O2S
Molecular Weight: 357.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncc(NC(=O)c2cccc([C@@H]3C[C@H]3NC3CCOCC3)c2)s1
Standard InChI: InChI=1S/C19H23N3O2S/c1-12-20-11-18(25-12)22-19(23)14-4-2-3-13(9-14)16-10-17(16)21-15-5-7-24-8-6-15/h2-4,9,11,15-17,21H,5-8,10H2,1H3,(H,22,23)/t16-,17+/m0/s1
Standard InChI Key: JSKGRNMNSFBKJQ-DLBZAZTESA-N
Associated Targets(Human)
MAOA Tclin Monoamine oxidase A (11911 Activities)
MAOB Tclin Monoamine oxidase B (8835 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 357.48 | Molecular Weight (Monoisotopic): 357.1511 | AlogP: 3.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.25 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.53 | CX Basic pKa: 9.74 | CX LogP: 1.77 | CX LogD: -0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -1.04 |
References
| 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
Source
Source(1):