| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070271
Max Phase: Preclinical
Molecular Formula: C28H27N3O3
Molecular Weight: 453.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2O)cc1
Standard InChI: InChI=1S/C28H27N3O3/c1-20(2)23-11-8-21(9-12-23)10-15-27(32)26-14-13-25(16-28(26)33)34-19-24-18-31(30-29-24)17-22-6-4-3-5-7-22/h3-16,18,20,33H,17,19H2,1-2H3/b15-10+
Standard InChI Key: QICLYLAWFJYUAF-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 |
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Properties
| Molecular Weight: 453.54 | Molecular Weight (Monoisotopic): 453.2052 | AlogP: 5.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.09 | CX Basic pKa: | CX LogP: 6.90 | CX LogD: 6.43 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -0.82 |
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):