| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337110
Max Phase: Preclinical
Molecular Formula: C12H9N3O2
Molecular Weight: 227.22
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-Aminodemethyl(Oxy)Aaptamine
Synonyms from Alternative Forms(1):
Canonical SMILES: COC1=Cc2ccnc3c(N)cnc(c23)C1=O
Standard InChI: InChI=1S/C12H9N3O2/c1-17-8-4-6-2-3-14-10-7(13)5-15-11(9(6)10)12(8)16/h2-5H,13H2,1H3
Standard InChI Key: OSWYZUWLLAOJKK-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: 227.22 | Molecular Weight (Monoisotopic): 227.0695 | AlogP: 1.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.44 | CX LogP: 0.01 | CX LogD: 0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: 1.44 |
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):