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ID: ALA4083783
Max Phase: Preclinical
Molecular Formula: C22H33N5O2
Molecular Weight: 399.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(NC3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
Standard InChI: InChI=1S/C22H33N5O2/c1-27-11-9-16(10-12-27)23-21-17-13-19(28-2)20(29-3)14-18(17)25-22(26-21)24-15-7-5-4-6-8-15/h13-16H,4-12H2,1-3H3,(H2,23,24,25,26)
Standard InChI Key: FNDUCTFWOZQGTB-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: 399.54 | Molecular Weight (Monoisotopic): 399.2634 | AlogP: 3.90 | #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: 3.15 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -0.81 |
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):