| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4093972
Max Phase: Preclinical
Molecular Formula: C21H33N5O2
Molecular Weight: 387.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(NCC(C)(C)C)nc(NC3CCN(C)CC3)c2cc1OC
Standard InChI: InChI=1S/C21H33N5O2/c1-21(2,3)13-22-20-24-16-12-18(28-6)17(27-5)11-15(16)19(25-20)23-14-7-9-26(4)10-8-14/h11-12,14H,7-10,13H2,1-6H3,(H2,22,23,24,25)
Standard InChI Key: FKTQPAVLUZRKHC-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 |
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Properties
| Molecular Weight: 387.53 | Molecular Weight (Monoisotopic): 387.2634 | AlogP: 3.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.54 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 2.98 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -0.92 |
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):