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ID: ALA4644275
Max Phase: Preclinical
Molecular Formula: C16H15F2N3O2
Molecular Weight: 319.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cc1c(F)cccc1F)NCCC(=O)Nc1ccncc1
Standard InChI: InChI=1S/C16H15F2N3O2/c17-13-2-1-3-14(18)12(13)10-16(23)20-9-6-15(22)21-11-4-7-19-8-5-11/h1-5,7-8H,6,9-10H2,(H,20,23)(H,19,21,22)
Standard InChI Key: KCEUIAXXQZVSHS-UHFFFAOYSA-N
Associated Targets(Human)
DNA (cytosine-5)-methyltransferase 3B 150 Activities
DNA (cytosine-5)-methyltransferase 1 978 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 319.31 | Molecular Weight (Monoisotopic): 319.1132 | AlogP: 2.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 5.66 | CX LogP: 1.24 | CX LogD: 1.24 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.84 |
References
| 1. Newton AS, Faver JC, Micevic G, Muthusamy V, Kudalkar SN, Bertoletti N, Anderson KS, Bosenberg MW, Jorgensen WL.. (2020) Structure-Guided Identification of DNMT3B Inhibitors., 11 (5): [PMID:32435413] [10.1021/acsmedchemlett.0c00011] |
Source
Source(1):