| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4439012
Max Phase: Preclinical
Molecular Formula: C12H22Cl2N2
Molecular Weight: 192.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C=CCNCCCCNCC=C=C.Cl.Cl
Standard InChI: InChI=1S/C12H20N2.2ClH/c1-3-5-9-13-11-7-8-12-14-10-6-4-2;;/h5-6,13-14H,1-2,7-12H2;2*1H
Standard InChI Key: ITVRWVVFVHINOH-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: 192.31 | Molecular Weight (Monoisotopic): 192.1626 | AlogP: 1.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 24.06 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.81 | CX LogP: 1.96 | CX LogD: -2.19 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.43 | Np Likeness Score: 0.17 |
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):