| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878787
Max Phase: Preclinical
Molecular Formula: C22H25F2N3O2
Molecular Weight: 401.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@H]1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)C1
Standard InChI: InChI=1S/C22H25F2N3O2/c23-15-8-18(22(19(24)9-15)29-13-14-4-2-1-3-5-14)17-10-20(17)26-11-21(28)27-7-6-16(25)12-27/h1-5,8-9,16-17,20,26H,6-7,10-13,25H2/t16-,17?,20?/m0/s1
Standard InChI Key: CKUYVNUTAMQXJN-VXESANQCSA-N
Associated Targets(Human)
Lysine-specific histone demethylase 1 3916 Activities
Lysine-specific histone demethylase 1B 147 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monoamine oxidase A 11911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Monoamine oxidase B 8835 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: 401.46 | Molecular Weight (Monoisotopic): 401.1915 | AlogP: 2.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.59 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 1.89 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -1.07 |
References
| 1. Dai XJ, Liu Y, Xiong XP, Xue LP, Zheng YC, Liu HM.. (2020) Tranylcypromine Based Lysine-Specific Demethylase 1 Inhibitor: Summary and Perspective., 63 (23.0): [PMID:32931269] [10.1021/acs.jmedchem.0c00919] |
Source
Source(1):