ID: ALA305824
Chembl Id: CHEMBL305824
PubChem CID: 512151
Max Phase: Preclinical
Molecular Formula: C21H31N3O3
Molecular Weight: 373.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCOC)cc1
Standard InChI: InChI=1S/C21H31N3O3/c1-3-4-5-6-7-8-9-17-10-12-18(13-11-17)22-19-16-20(25)23-21(26)24(19)14-15-27-2/h10-13,16,22H,3-9,14-15H2,1-2H3,(H,23,25,26)
Standard InChI Key: ACNRTHBCFZXSKK-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: 373.50 | Molecular Weight (Monoisotopic): 373.2365 | AlogP: 3.83 | #Rotatable Bonds: 12 |
| Polar Surface Area: 76.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.66 | CX Basic pKa: 0.72 | CX LogP: 4.52 | CX LogD: 4.51 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -0.75 |
| 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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