ID: ALA2001850
Chembl Id: CHEMBL2001850
PubChem CID: 17757250
Max Phase: Preclinical
Molecular Formula: C8H12N4O4
Molecular Weight: 228.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncn(C2C[C@H](O)[C@@H](CO)O2)c(=O)n1
Standard InChI: InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6?/m0/s1
Standard InChI Key: XAUDJQYHKZQPEU-YRZWDFBDSA-N
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| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 228.21 | Molecular Weight (Monoisotopic): 228.0859 | AlogP: -2.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 123.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.89 | CX Basic pKa: ┄ | CX LogP: -2.16 | CX LogD: -2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.53 | Np Likeness Score: 1.11 |
| 1. PubChem BioAssay data set, |
| 2. Lamiable-Oulaidi F, Harijan RK, Shaffer KJ, Crump DR, Sun Y, Du Q, Gulab SA, Khan AA, Luxenburger A, Woolhouse AD, Sidoli S, Tyler PC, Schramm VL.. (2022) Synthesis and Characterization of Transition-State Analogue Inhibitors against Human DNA Methyltransferase 1., 65 (7.0): [PMID:35324190] [10.1021/acs.jmedchem.1c01869] |
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