| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4438844
Max Phase: Preclinical
Molecular Formula: C19H17N5O
Molecular Weight: 331.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1n[nH]c(NCc2ccccc2Oc2ccc3ccccc3c2)n1
Standard InChI: InChI=1S/C19H17N5O/c20-18-22-19(24-23-18)21-12-15-7-3-4-8-17(15)25-16-10-9-13-5-1-2-6-14(13)11-16/h1-11H,12H2,(H4,20,21,22,23,24)
Standard InChI Key: VVHMBYPVYABFGT-UHFFFAOYSA-N
Associated Targets(Human)
LSD1/CoREST complex 418 Activities
Monoamine oxidase A 11911 Activities
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Monoamine oxidase B 8835 Activities
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Spermine oxidase 58 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Polyamine oxidase 84 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: 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 |
|---|
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: 331.38 | Molecular Weight (Monoisotopic): 331.1433 | AlogP: 3.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.51 | CX Basic pKa: 3.79 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -1.01 |
References
| 1. Holshouser S, Dunworth M, Murray-Stewart T, Peterson YK, Burger P, Kirkpatrick J, Chen HH, Casero RA, Woster PM.. (2019) Dual inhibitors of LSD1 and spermine oxidase., 10 (5): [PMID:31191868] [10.1039/C8MD00610E] |
Source
Source(1):