| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192846
Max Phase: Preclinical
Molecular Formula: C35H43N7O7
Molecular Weight: 673.77
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccnc(-c2cn(CCN(C)CCCCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c1
Standard InChI: InChI=1S/C35H43N7O7/c1-40(19-20-41-23-27(38-39-41)26-22-24(16-17-36-26)35(47)48-2)18-9-7-5-3-4-6-8-10-21-49-29-13-11-12-25-31(29)34(46)42(33(25)45)28-14-15-30(43)37-32(28)44/h11-13,16-17,22-23,28H,3-10,14-15,18-21H2,1-2H3,(H,37,43,44)
Standard InChI Key: ZDFDJNNGLYJJKA-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 5C 224 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 673.77 | Molecular Weight (Monoisotopic): 673.3224 | AlogP: 3.66 | #Rotatable Bonds: 18 |
| Polar Surface Area: 165.92 | Molecular Species: BASE | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 9.11 | CX LogP: 4.17 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.12 | Np Likeness Score: -0.79 |
References
| 1. He X, Zhang H, Zhang Y, Ye Y, Wang S, Bai R, Xie T, Ye XY.. (2022) Drug discovery of histone lysine demethylases (KDMs) inhibitors (progress from 2018 to present)., 231 [PMID:35101649] [10.1016/j.ejmech.2022.114143] |
Source
Source(1):