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ID: ALA5272659
Max Phase: Preclinical
Molecular Formula: C25H25N
Molecular Weight: 339.48
Associated Items:
Representations
Canonical SMILES: c1ccc(CCN2CCC(C3c4ccccc4-c4ccccc43)C2)cc1
Standard InChI: InChI=1S/C25H25N/c1-2-8-19(9-3-1)14-16-26-17-15-20(18-26)25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)25/h1-13,20,25H,14-18H2
Standard InChI Key: ZCFXZUNFVVAEBA-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase 1329 Activities
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Mycobacterium tuberculosis 203094 Activities
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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 |
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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: 339.48 | Molecular Weight (Monoisotopic): 339.1987 | AlogP: 5.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.46 | CX LogP: 5.65 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.42 |
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):