| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070256
Max Phase: Preclinical
Molecular Formula: C17H23N3O3
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCn1cc(COc2ccc(C(C)=O)c(O)c2)nn1
Standard InChI: InChI=1S/C17H23N3O3/c1-3-4-5-6-9-20-11-14(18-19-20)12-23-15-7-8-16(13(2)21)17(22)10-15/h7-8,10-11,22H,3-6,9,12H2,1-2H3
Standard InChI Key: HWXVIMGWZZBWLF-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium aurum 354 Activities
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: 317.39 | Molecular Weight (Monoisotopic): 317.1739 | AlogP: 3.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.97 |
References
| 1. Anand N, Singh P, Sharma A, Tiwari S, Singh V, Singh DK, Srivastava KK, Singh BN, Tripathi RP.. (2012) Synthesis and evaluation of small libraries of triazolylmethoxy chalcones, flavanones and 2-aminopyrimidines as inhibitors of mycobacterial FAS-II and PknG., 20 (17): [PMID:22854194] [10.1016/j.bmc.2012.07.009] |
Source
Source(1):