| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4289321
Max Phase: Preclinical
Molecular Formula: C25H22ClN3O2
Molecular Weight: 431.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nc(C(=O)NCCO)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1
Standard InChI: InChI=1S/C25H22ClN3O2/c1-15-13-21-24(16(2)23(15)17-7-9-27-10-8-17)19(18-5-3-4-6-20(18)26)14-22(29-21)25(31)28-11-12-30/h3-10,13-14,30H,11-12H2,1-2H3,(H,28,31)
Standard InChI Key: CLAJGYWUBLDEJB-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Long-chain-fatty-acid--AMP ligase FadD32 36 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 431.92 | Molecular Weight (Monoisotopic): 431.1401 | AlogP: 4.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.05 | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | 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):