| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070268
Max Phase: Preclinical
Molecular Formula: C25H20ClN3O3
Molecular Weight: 445.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1O
Standard InChI: InChI=1S/C25H20ClN3O3/c26-20-9-6-18(7-10-20)8-13-24(30)23-12-11-22(14-25(23)31)32-17-21-16-29(28-27-21)15-19-4-2-1-3-5-19/h1-14,16,31H,15,17H2/b13-8+
Standard InChI Key: FYJOJIWSQKPZRB-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: 445.91 | Molecular Weight (Monoisotopic): 445.1193 | AlogP: 5.16 | #Rotatable Bonds: 8 |
| 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: 6.26 | CX LogD: 5.78 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -0.99 |
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):