| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337111
Max Phase: Preclinical
Molecular Formula: C19H14N2O3
Molecular Weight: 318.33
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 5-Benzoyldemethylaaptamine
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc2cc(C(=O)c3ccccc3)nc3c2c(c1O)NC=C3
Standard InChI: InChI=1S/C19H14N2O3/c1-24-15-10-12-9-14(18(22)11-5-3-2-4-6-11)21-13-7-8-20-17(16(12)13)19(15)23/h2-10,20,23H,1H3
Standard InChI Key: DKIUYQSXDHVEST-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: 318.33 | Molecular Weight (Monoisotopic): 318.1004 | AlogP: 3.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: 4.95 | CX LogP: 2.97 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: 0.58 |
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):