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ID: ALA4279997
Max Phase: Preclinical
Molecular Formula: C19H18N6O3
Molecular Weight: 378.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N)n(CC(N)=O)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
Standard InChI: InChI=1S/C19H18N6O3/c20-8-15-14-7-13(5-6-16(14)25(19(15)23)10-17(22)26)28-12-3-1-11(2-4-12)24-18(27)9-21/h1-7H,9-10,21,23H2,(H2,22,26)(H,24,27)
Standard InChI Key: RENJWONWHHGEMN-UHFFFAOYSA-N
Associated Targets(Human)
Arsenite methyltransferase 13 Activities
Histone-lysine N-methyltransferase, H3 lysine-79 specific 648 Activities
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Histone-lysine N-methyltransferase NSD2 803 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: 378.39 | Molecular Weight (Monoisotopic): 378.1440 | AlogP: 1.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 162.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 7.98 | CX LogP: -0.10 | CX LogD: -0.78 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.46 |
References
| 1. Bürli RW, Wei H, Ernst G, Mariga A, Hardern IM, Herlihy K, Cross AJ, Wesolowski SS, Chen H, McKay RDG, Weinberger DR, Brandon NJ, Barrow JC.. (2018) Novel inhibitors of As(III) S-adenosylmethionine methyltransferase (AS3MT) identified by virtual screening., 28 (19): [PMID:30170942] [10.1016/j.bmcl.2018.08.012] |
Source
Source(1):