| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4090654
Max Phase: Preclinical
Molecular Formula: C24H31N5O2
Molecular Weight: 421.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N(C)Cc3ccccc3)nc(NC3CCN(C)CC3)c2cc1OC
Standard InChI: InChI=1S/C24H31N5O2/c1-28-12-10-18(11-13-28)25-23-19-14-21(30-3)22(31-4)15-20(19)26-24(27-23)29(2)16-17-8-6-5-7-9-17/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,25,26,27)
Standard InChI Key: GRCRJEGHKCSKNE-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 |
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Properties
| Molecular Weight: 421.55 | Molecular Weight (Monoisotopic): 421.2478 | AlogP: 3.79 | #Rotatable Bonds: 7 |
| 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: 3.72 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | 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):