ID: ALA4449869
Chembl Id: CHEMBL4449869
PubChem CID: 62738930
Max Phase: Preclinical
Molecular Formula: C15H18ClNO
Molecular Weight: 263.77
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CC2CCC(C1)N2CCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C15H18ClNO/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14(17)10-15(18)9-13/h1-4,13-14H,5-10H2
Standard InChI Key: UHYXSJKYMROJDA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 263.77 | Molecular Weight (Monoisotopic): 263.1077 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.31 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.65 | CX LogP: 3.32 | CX LogD: 2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -0.40 |
| 1. Prevet H, Moune M, Tanina A, Kemmer C, Herledan A, Frita R, Wohlkönig A, Bourotte M, Villemagne B, Leroux F, Gitzinger M, Baulard AR, Déprez B, Wintjens R, Willand N, Flipo M.. (2019) A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2., 167 [PMID:30784877] [10.1016/j.ejmech.2019.02.023] |
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