ID: ALA4587123
Chembl Id: CHEMBL4587123
Cas Number: 338783-47-4
PubChem CID: 3326055
Max Phase: Preclinical
Molecular Formula: C18H20ClN3O2
Molecular Weight: 345.83
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN1CCN(C(=O)c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)CC1
Standard InChI: InChI=1S/C18H20ClN3O2/c1-20-8-10-21(11-9-20)18(24)15-4-7-17(23)22(13-15)12-14-2-5-16(19)6-3-14/h2-7,13H,8-12H2,1H3
Standard InChI Key: MWECGTFNUMQVFN-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: 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: 345.83 | Molecular Weight (Monoisotopic): 345.1244 | AlogP: 1.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.04 | CX LogP: 1.49 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -1.68 |
| 1. Hendrick AG, Müller I, Willems H, Leonard PM, Irving S, Davenport R, Ito T, Reeves J, Wright S, Allen V, Wilkinson S, Heffron H, Bazin R, Turney J, Mitchell PJ.. (2016) Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6)., 59 (17): [PMID:27500412] [10.1021/acs.jmedchem.6b00869] |
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