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1-(pyrrolidin-1-yl)-7-m-tolylheptan-1-one
ID: ALA4460992
Chembl Id: CHEMBL4460992
PubChem CID: 155528442
Max Phase: Preclinical
Molecular Formula: C18H27NO
Molecular Weight: 273.42
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cccc(CCCCCCC(=O)N2CCCC2)c1
Standard InChI: InChI=1S/C18H27NO/c1-16-9-8-11-17(15-16)10-4-2-3-5-12-18(20)19-13-6-7-14-19/h8-9,11,15H,2-7,10,12-14H2,1H3
Standard InChI Key: LBVALFMOECMORH-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
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 |
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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Calculated Properties
Molecular Weight: 273.42 | Molecular Weight (Monoisotopic): 273.2093 | AlogP: 4.11 | #Rotatable Bonds: 7 |
Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.39 | CX LogD: 4.39 |
Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.74 |
References
1. Zhou P, Xiang L, Zhao D, Ren J, Qiu Y, Li Y.. (2019) Synthesis, biological evaluation, and structure activity relationship (SAR) study of pyrrolidine amide derivatives as N-acylethanolamine acid amidase (NAAA) inhibitors., 10 (2): [PMID:30931090] [10.1039/C8MD00432C] |