ID: ALA4532670
Chembl Id: CHEMBL4532670
PubChem CID: 780137
Max Phase: Preclinical
Molecular Formula: C17H18N2O4
Molecular Weight: 314.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(c1ccco1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
Standard InChI: InChI=1S/C17H18N2O4/c20-17(15-2-1-9-21-15)19-7-5-18(6-8-19)11-13-3-4-14-16(10-13)23-12-22-14/h1-4,9-10H,5-8,11-12H2
Standard InChI Key: DQMFDAMIJDOTJI-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: 314.34 | Molecular Weight (Monoisotopic): 314.1267 | AlogP: 1.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.81 | CX LogP: 1.53 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -1.46 |
| 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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