| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4541838
Max Phase: Preclinical
Molecular Formula: C16H17N5OS
Molecular Weight: 327.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1ccc(Oc2ccccc2CNc2nc(N)n[nH]2)cc1
Standard InChI: InChI=1S/C16H17N5OS/c1-23-13-8-6-12(7-9-13)22-14-5-3-2-4-11(14)10-18-16-19-15(17)20-21-16/h2-9H,10H2,1H3,(H4,17,18,19,20,21)
Standard InChI Key: SLQJNOIIBHHXHM-UHFFFAOYSA-N
Associated Targets(Human)
LSD1/CoREST complex 418 Activities
Monoamine oxidase A 11911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monoamine oxidase B 8835 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Spermine oxidase 58 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Polyamine oxidase 84 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 327.41 | Molecular Weight (Monoisotopic): 327.1154 | AlogP: 3.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.85 | Molecular Species: NEUTRAL | HBA: 6 | 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: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.43 |
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):