ID: ALA4555681
Chembl Id: CHEMBL4555681
Cas Number: 874767-62-1
PubChem CID: 55250652
Max Phase: Preclinical
Molecular Formula: C9H8FNO2
Molecular Weight: 181.17
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1NCCOc2ccc(F)cc21
Standard InChI: InChI=1S/C9H8FNO2/c10-6-1-2-8-7(5-6)9(12)11-3-4-13-8/h1-2,5H,3-4H2,(H,11,12)
Standard InChI Key: YXOJHOVPKUPGIZ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 181.17 | Molecular Weight (Monoisotopic): 181.0539 | AlogP: 0.95 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.44 | CX Basic pKa: ┄ | CX LogP: 0.86 | CX LogD: 0.86 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.65 | Np Likeness Score: -0.79 |
| 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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