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ID: ALA4277460
Max Phase: Preclinical
Molecular Formula: C26H28N4O
Molecular Weight: 412.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nccc(-c3ccnn3C)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
Standard InChI: InChI=1S/C26H28N4O/c1-18-16-23-26(22(8-10-27-23)24-9-11-28-29(24)3)19(2)25(18)21-6-4-20(5-7-21)17-30-12-14-31-15-13-30/h4-11,16H,12-15,17H2,1-3H3
Standard InChI Key: TZPCPZGAYFZEIR-UHFFFAOYSA-N
Associated Targets(non-human)
Long-chain-fatty-acid--AMP ligase FadD32 36 Activities
Mycobacterium tuberculosis 203094 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 |
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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: 412.54 | Molecular Weight (Monoisotopic): 412.2263 | AlogP: 4.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.19 | CX LogP: 4.52 | CX LogD: 4.31 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.10 |
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):