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ID: ALA4278643
Max Phase: Preclinical
Molecular Formula: C24H20ClN3O
Molecular Weight: 401.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(-c2ccccc2Cl)c2c(C)c(-c3ccncc3)c(C)cc2n1
Standard InChI: InChI=1S/C24H20ClN3O/c1-14-12-20-23(15(2)22(14)16-8-10-27-11-9-16)18(13-21(28-20)24(29)26-3)17-6-4-5-7-19(17)25/h4-13H,1-3H3,(H,26,29)
Standard InChI Key: KUVKRNSXKFMYHY-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Long-chain-fatty-acid--AMP ligase FadD32 36 Activities
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Mycobacterium tuberculosis 203094 Activities
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Mus musculus 284745 Activities
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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 |
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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: 401.90 | Molecular Weight (Monoisotopic): 401.1295 | AlogP: 5.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.05 | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.80 |
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):