| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4532670
Max Phase: Preclinical
Molecular Formula: C17H18N2O4
Molecular Weight: 314.34
Molecule Type: Unknown
Associated Items:
Representations
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
Associated Targets(Human)
Fatty acid-binding protein, liver 14 Activities
Gastrotropin 45 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Properties
| 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: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| 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 |
References
| 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] |
Source
Source(1):