| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337112
Max Phase: Preclinical
Molecular Formula: C14H9N3O2
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ccnc3ccn4c(=O)cnc1c4c23
Standard InChI: InChI=1S/C14H9N3O2/c1-19-10-6-8-2-4-15-9-3-5-17-11(18)7-16-13(10)14(17)12(8)9/h2-7H,1H3
Standard InChI Key: LMHRIBSXZWWDSE-UHFFFAOYSA-N
Associated Targets(non-human)
L5178Y 1809 Activities
Molecule Features
| 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 |
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: 251.24 | Molecular Weight (Monoisotopic): 251.0695 | AlogP: 1.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.36 | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: 0.34 |
References
| 1. Pham CD, Hartmann R, Müller WE, de Voogd N, Lai D, Proksch P.. (2013) Aaptamine derivatives from the Indonesian sponge Aaptos suberitoides., 76 (1): [PMID:23282083] [10.1021/np300794b] |
Source
Source(1):