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ID: ALA4082847
Max Phase: Preclinical
Molecular Formula: C20H31N5O3
Molecular Weight: 389.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
Standard InChI: InChI=1S/C20H31N5O3/c1-24-8-6-14(7-9-24)21-19-15-12-17(27-4)18(28-5)13-16(15)22-20(23-19)25(2)10-11-26-3/h12-14H,6-11H2,1-5H3,(H,21,22,23)
Standard InChI Key: JPACVVQGZVASKX-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: 389.50 | Molecular Weight (Monoisotopic): 389.2427 | AlogP: 2.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.98 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 1.94 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.05 |
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):