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ID: ALA5277310
Max Phase: Preclinical
Molecular Formula: C23H19Cl2N
Molecular Weight: 380.32
Associated Items:
Representations
Canonical SMILES: Clc1cc(Cl)cc(N2CCC(C3c4ccccc4-c4ccccc43)C2)c1
Standard InChI: InChI=1S/C23H19Cl2N/c24-16-11-17(25)13-18(12-16)26-10-9-15(14-26)23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,11-13,15,23H,9-10,14H2
Standard InChI Key: XHIOCUJEHGGEEP-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: 380.32 | Molecular Weight (Monoisotopic): 379.0895 | AlogP: 6.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.98 | CX LogP: 6.73 | CX LogD: 6.73 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -0.67 |
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):