| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3211403
Max Phase: Preclinical
Molecular Formula: C15H17N5O2
Molecular Weight: 299.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=Nc2ncnn2C(c2ccccn2)/C1=C(\O)OC(C)C
Standard InChI: InChI=1S/C15H17N5O2/c1-9(2)22-14(21)12-10(3)19-15-17-8-18-20(15)13(12)11-6-4-5-7-16-11/h4-9,13,21H,1-3H3/b14-12+
Standard InChI Key: YWSARRPFFSFLNM-WYMLVPIESA-N
Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
Beta-lactamase AmpC 62480 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: 299.33 | Molecular Weight (Monoisotopic): 299.1382 | AlogP: 2.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.42 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.06 | CX Basic pKa: 3.70 | CX LogP: 2.21 | CX LogD: 0.10 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -1.33 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):