| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293635
Max Phase: Preclinical
Molecular Formula: C25H21ClN2O2
Molecular Weight: 416.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(-c2ccccc2Cl)c2c(C)c(-c3ccncc3)c(C)cc2n1
Standard InChI: InChI=1S/C25H21ClN2O2/c1-4-30-25(29)22-14-19(18-7-5-6-8-20(18)26)24-16(3)23(15(2)13-21(24)28-22)17-9-11-27-12-10-17/h5-14H,4H2,1-3H3
Standard InChI Key: HTHLNNJLGNKAAG-UHFFFAOYSA-N
Associated Targets(non-human)
Long-chain-fatty-acid--AMP ligase FadD32 36 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: 416.91 | Molecular Weight (Monoisotopic): 416.1292 | AlogP: 6.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.05 | CX LogP: 6.38 | CX LogD: 6.38 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -0.78 |
References
| 1. Fang C, Lee KK, Nietupski R, Bates RH, Fernandez-Menendez R, Lopez-Roman EM, Guijarro-Lopez L, Yin Y, Peng Z, Gomez JE, Fisher S, Barros-Aguirre D, Hubbard BK, Serrano-Wu MH, Hung DT.. (2018) Discovery of heterocyclic replacements for the coumarin core of anti-tubercular FadD32 inhibitors., 28 (22): [PMID:30316633] [10.1016/j.bmcl.2018.09.037] |
Source
Source(1):