ID: ALA74742
Chembl Id: CHEMBL74742
PubChem CID: 512143
Max Phase: Preclinical
Molecular Formula: C18H25N3O2
Molecular Weight: 315.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCc1ccc(Nc2cc(O)nc(O)n2)cc1
Standard InChI: InChI=1S/C18H25N3O2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)19-16-13-17(22)21-18(23)20-16/h9-13H,2-8H2,1H3,(H3,19,20,21,22,23)
Standard InChI Key: WODMQPQPAYKMLD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 315.42 | Molecular Weight (Monoisotopic): 315.1947 | AlogP: 4.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.23 | CX Basic pKa: 0.71 | CX LogP: 6.38 | CX LogD: 6.38 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.52 |
| 1. Sun H, Zhi C, Wright GE, Ubiali D, Pregnolato M, Verri A, Focher F, Spadari S.. (1999) Molecular modeling and synthesis of inhibitors of herpes simplex virus type 1 uracil-DNA glycosylase., 42 (13): [PMID:10395474] [10.1021/jm980718d] |
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