ID: ALA1201909
Chembl Id: CHEMBL1201909
PubChem CID: 14896512
Max Phase: Preclinical
Molecular Formula: C14H21FN2O5
Molecular Weight: 226.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N(C)CC#CCN1CCC(F)CC1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C12H19FN2O.C2H2O4/c1-11(16)14(2)7-3-4-8-15-9-5-12(13)6-10-15;3-1(4)2(5)6/h12H,5-10H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: ZSBHXXBAWQBINI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Molecular Weight: 226.29 | Molecular Weight (Monoisotopic): 226.1481 | AlogP: 0.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.54 | CX LogP: 0.12 | CX LogD: -0.26 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -1.22 |
| 1. Bradbury BJ, Baumgold J, Paek R, Kammula U, Zimmet J, Jacobson KA.. (1991) Muscarinic receptor binding and activation of second messengers by substituted N-methyl-N-[4-(1-azacycloalkyl)-2-butynyl]acetamides., 34 (3): [PMID:1848294] [10.1021/jm00107a029] |
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