| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276401
Max Phase: Preclinical
Molecular Formula: C26H33NO
Molecular Weight: 375.56
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCN1CCC(C2c3ccccc3-c3ccccc32)C1=O
Standard InChI: InChI=1S/C26H33NO/c1-2-3-4-5-6-7-12-18-27-19-17-24(26(27)28)25-22-15-10-8-13-20(22)21-14-9-11-16-23(21)25/h8-11,13-16,24-25H,2-7,12,17-19H2,1H3
Standard InChI Key: URKGUMVYXFJYAA-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase 1329 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 375.56 | Molecular Weight (Monoisotopic): 375.2562 | AlogP: 6.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -0.06 |
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):