| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070261
Max Phase: Preclinical
Molecular Formula: C24H26ClN3O3
Molecular Weight: 439.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCn1cc(COc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)c(O)c2)nn1
Standard InChI: InChI=1S/C24H26ClN3O3/c1-2-3-4-5-14-28-16-20(26-27-28)17-31-21-11-12-22(24(30)15-21)23(29)13-8-18-6-9-19(25)10-7-18/h6-13,15-16,30H,2-5,14,17H2,1H3/b13-8+
Standard InChI Key: PMVLKTJFBLUBFK-MDWZMJQESA-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: 439.94 | Molecular Weight (Monoisotopic): 439.1663 | AlogP: 5.69 | #Rotatable Bonds: 11 |
| 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: 6.75 | CX LogD: 6.27 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.24 | Np Likeness Score: -0.83 |
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):