| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337113
Max Phase: Preclinical
Molecular Formula: C15H11N3O3
Molecular Weight: 281.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc2c(OC)cc3ccnc4ccn(c1=O)c2c34
Standard InChI: InChI=1S/C15H11N3O3/c1-20-10-7-8-3-5-16-9-4-6-18-13(11(8)9)12(10)17-14(21-2)15(18)19/h3-7H,1-2H3
Standard InChI Key: BXBUWAIRYDLEFU-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: 281.27 | Molecular Weight (Monoisotopic): 281.0800 | AlogP: 1.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.29 | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: 0.39 |
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):