| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070265
Max Phase: Preclinical
Molecular Formula: C27H29N3O4
Molecular Weight: 459.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(/C=C/C(=O)c2ccc(OCc3cn(CCCCCC)nn3)cc2O)cc1
Standard InChI: InChI=1S/C27H29N3O4/c1-3-5-6-7-16-30-19-22(28-29-30)20-34-24-13-14-25(27(32)18-24)26(31)15-10-21-8-11-23(12-9-21)33-17-4-2/h2,8-15,18-19,32H,3,5-7,16-17,20H2,1H3/b15-10+
Standard InChI Key: LFIHDCSRTIRJKM-XNTDXEJSSA-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: 459.55 | Molecular Weight (Monoisotopic): 459.2158 | AlogP: 5.05 | #Rotatable Bonds: 13 |
| Polar Surface Area: 86.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.09 | CX Basic pKa: | CX LogP: 6.22 | CX LogD: 5.74 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -0.85 |
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):