| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281939
Max Phase: Preclinical
Molecular Formula: C25H31N9O4
Molecular Weight: 521.58
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(C(=O)N2CCN(C(=O)c3cc(CN4CCN(C(=N)N)CC4)cc([N+](=O)[O-])c3)CC2)cc1
Standard InChI: InChI=1S/C25H31N9O4/c26-22(27)18-1-3-19(4-2-18)23(35)31-9-11-32(12-10-31)24(36)20-13-17(14-21(15-20)34(37)38)16-30-5-7-33(8-6-30)25(28)29/h1-4,13-15H,5-12,16H2,(H3,26,27)(H3,28,29)
Standard InChI Key: SKTVJNLOILHEKO-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific histone demethylase 1 3916 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: 521.58 | Molecular Weight (Monoisotopic): 521.2499 | AlogP: 0.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 189.98 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.60 | CX LogP: -0.04 | CX LogD: -4.83 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -1.08 |
References
| 1. Dai XJ, Liu Y, Xue LP, Xiong XP, Zhou Y, Zheng YC, Liu HM.. (2021) Reversible Lysine Specific Demethylase 1 (LSD1) Inhibitors: A Promising Wrench to Impair LSD1., 64 (5.0): [PMID:33619958] [10.1021/acs.jmedchem.0c02176] |
Source
Source(1):