| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4170050
Max Phase: Preclinical
Molecular Formula: C21H24N2O2
Molecular Weight: 336.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)C13
Standard InChI: InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19?,21-/m0/s1
Standard InChI Key: CMKFQVZJOWHHDV-BPLLPPDFSA-N
Associated Targets(Human)
HL (112 Activities)
Associated Targets(non-human)
Chlamydia pneumoniae (241 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 336.44 | Molecular Weight (Monoisotopic): 336.1838 | AlogP: 3.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.49 | CX LogP: 3.19 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: 1.47 |
References
| 1. Karhu E, Isojärvi J, Vuorela P, Hanski L, Fallarero A.. (2017) Identification of Privileged Antichlamydial Natural Products by a Ligand-Based Strategy., 80 (10): [PMID:29043803] [10.1021/acs.jnatprod.6b01052] |
Source
Source(1):