| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4295088
Max Phase: Preclinical
Molecular Formula: C31H35N3O
Molecular Weight: 465.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccccc1CNc1ccnc2cc(C)c(-c3ccc(CN4CCOCC4)cc3)c(C)c12
Standard InChI: InChI=1S/C31H35N3O/c1-4-25-7-5-6-8-27(25)20-33-28-13-14-32-29-19-22(2)30(23(3)31(28)29)26-11-9-24(10-12-26)21-34-15-17-35-18-16-34/h5-14,19H,4,15-18,20-21H2,1-3H3,(H,32,33)
Standard InChI Key: BXXIEJDQQQSLLA-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: 465.64 | Molecular Weight (Monoisotopic): 465.2780 | AlogP: 6.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 37.39 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.78 | CX LogP: 6.68 | CX LogD: 5.40 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -1.01 |
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):