| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4105129
Max Phase: Preclinical
Molecular Formula: C22H35N5O2
Molecular Weight: 401.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(CC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
Standard InChI: InChI=1S/C22H35N5O2/c1-6-8-11-27(7-2)22-24-18-15-20(29-5)19(28-4)14-17(18)21(25-22)23-16-9-12-26(3)13-10-16/h14-16H,6-13H2,1-5H3,(H,23,24,25)
Standard InChI Key: YQVURWXJUBXXCZ-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 407 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 401.56 | Molecular Weight (Monoisotopic): 401.2791 | AlogP: 3.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 62.75 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 3.67 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.02 |
References
| 1. Xiong Y, Li F, Babault N, Wu H, Dong A, Zeng H, Chen X, Arrowsmith CH, Brown PJ, Liu J, Vedadi M, Jin J.. (2017) Structure-activity relationship studies of G9a-like protein (GLP) inhibitors., 25 (16): [PMID:28662962] [10.1016/j.bmc.2017.06.021] |
Source
Source(1):