| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4080189
Max Phase: Preclinical
Molecular Formula: C22H35N5O3
Molecular Weight: 417.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(NCCCCCCO)nc(NC3CCN(C)CC3)c2cc1OC
Standard InChI: InChI=1S/C22H35N5O3/c1-27-11-8-16(9-12-27)24-21-17-14-19(29-2)20(30-3)15-18(17)25-22(26-21)23-10-6-4-5-7-13-28/h14-16,28H,4-13H2,1-3H3,(H2,23,24,25,26)
Standard InChI Key: AKOSZLHLQSSJQB-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 417.55 | Molecular Weight (Monoisotopic): 417.2740 | AlogP: 3.12 | #Rotatable Bonds: 11 |
| Polar Surface Area: 91.77 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 2.13 | CX LogD: 0.54 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -0.65 |
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):