| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282370
Max Phase: Preclinical
Molecular Formula: C23H18FNO
Molecular Weight: 343.40
Associated Items:
Representations
Canonical SMILES: O=C1C(C2c3ccccc3-c3ccccc32)CCN1c1ccc(F)cc1
Standard InChI: InChI=1S/C23H18FNO/c24-15-9-11-16(12-10-15)25-14-13-21(23(25)26)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-12,21-22H,13-14H2
Standard InChI Key: ZSJGAAQBQCARGF-UHFFFAOYSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase 1329 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: | 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: 343.40 | Molecular Weight (Monoisotopic): 343.1372 | AlogP: 4.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.76 |
References
| 1. Matviiuk T, Madacki J, Mori G, Orena BS, Menendez C, Kysil A, André-Barrès C, Rodriguez F, Korduláková J, Mallet-Ladeira S, Voitenko Z, Pasca MR, Lherbet C, Baltas M.. (2016) Pyrrolidinone and pyrrolidine derivatives: Evaluation as inhibitors of InhA and Mycobacterium tuberculosis., 123 [PMID:27490025] [10.1016/j.ejmech.2016.07.028] |
Source
Source(1):