| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4282554
Max Phase: Preclinical
Molecular Formula: C27H27ClN4O
Molecular Weight: 458.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nc(C(=O)NCCN(C)C)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1
Standard InChI: InChI=1S/C27H27ClN4O/c1-17-15-23-26(18(2)25(17)19-9-11-29-12-10-19)21(20-7-5-6-8-22(20)28)16-24(31-23)27(33)30-13-14-32(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,30,33)
Standard InChI Key: LZCDDTIJAMHUFN-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 |
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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: 458.99 | Molecular Weight (Monoisotopic): 458.1873 | AlogP: 5.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.12 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 5.32 | CX LogD: 4.18 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.05 |
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):