| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2147140
Max Phase: Preclinical
Molecular Formula: C19H27N5O2
Molecular Weight: 357.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(OC2CCC3CCCCC3C2)nc2c1ncn2C1CCCO1
Standard InChI: InChI=1S/C19H27N5O2/c20-17-16-18(24(11-21-16)15-6-3-9-25-15)23-19(22-17)26-14-8-7-12-4-1-2-5-13(12)10-14/h11-15H,1-10H2,(H2,20,22,23)
Standard InChI Key: QGZKDFNFCTXEHY-UHFFFAOYSA-N
Associated Targets(non-human)
Streptococcus pneumoniae 31063 Activities
Haemophilus influenzae 8812 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 357.46 | Molecular Weight (Monoisotopic): 357.2165 | AlogP: 3.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.20 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: 0.44 |
References
| 1. Buurman ET, Laganas VA, Liu CF, Manchester JI.. (2012) Antimicrobial Activity of Adenine-Based Inhibitors of NAD(+)-Dependent DNA Ligase., 3 (8): [PMID:24900527] [10.1021/ml300169x] |
Source
Source(1):