| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269175
Max Phase: Preclinical
Molecular Formula: C18H26N2O
Molecular Weight: 286.42
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(CNC3CCCCCCC3)cc2c1
Standard InChI: InChI=1S/C18H26N2O/c1-21-17-9-10-18-14(12-17)11-16(20-18)13-19-15-7-5-3-2-4-6-8-15/h9-12,15,19-20H,2-8,13H2,1H3
Standard InChI Key: NFEYWYYYZNBLOW-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis 1746 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 286.42 | Molecular Weight (Monoisotopic): 286.2045 | AlogP: 4.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.05 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.90 | CX LogP: 4.08 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -0.57 |
References
| 1. Tan YJ, Li M, Gunawan GA, Nyantakyi SA, Dick T, Go ML, Lam Y.. (2021) Amide-Amine Replacement in Indole-2-carboxamides Yields Potent Mycobactericidal Agents with Improved Water Solubility., 12 (5.0): [PMID:34055215] [10.1021/acsmedchemlett.0c00588] |
Source
Source(1):