| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2298768
Max Phase: Preclinical
Molecular Formula: C25H31N3O
Molecular Weight: 389.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Nc2ccccc2C(=O)N/N=C2\CC3CCC2(C)C3(C)C)c1C
Standard InChI: InChI=1S/C25H31N3O/c1-16-9-8-12-20(17(16)2)26-21-11-7-6-10-19(21)23(29)28-27-22-15-18-13-14-25(22,5)24(18,3)4/h6-12,18,26H,13-15H2,1-5H3,(H,28,29)/b27-22+
Standard InChI Key: KNPOGIABYHECLH-HPNDGRJYSA-N
Associated Targets(non-human)
Mycolicibacterium smegmatis 8003 Activities
Mycobacteroides chelonae 540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium xenopi 84 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium intracellulare 1532 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | 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: 389.54 | Molecular Weight (Monoisotopic): 389.2467 | AlogP: 5.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.78 | CX Basic pKa: 1.76 | CX LogP: 7.60 | CX LogD: 7.60 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.52 |
References
| 1. Bhat MA, Al-Omar MA. (2013) Synthesis, characterization, and in vitro anti-Mycobacterium tuberculosis activity of terpene Schiff bases, 22 (9): [10.1007/s00044-012-0458-3] |
Source
Source(1):