ID: ALA3827483
Chembl Id: CHEMBL3827483
PubChem CID: 2869257
Max Phase: Preclinical
Molecular Formula: C20H21NO2
Molecular Weight: 307.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2c3c(c1)C1C=CCC1C(C(=O)O)N3CC1CC=CC21
Standard InChI: InChI=1S/C20H21NO2/c1-11-8-16-13-5-2-4-12(13)10-21-18(16)17(9-11)14-6-3-7-15(14)19(21)20(22)23/h2-3,5-6,8-9,12-15,19H,4,7,10H2,1H3,(H,22,23)
Standard InChI Key: MWQDELXFQPFTJG-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 |
|---|
| Molecular Weight: 307.39 | Molecular Weight (Monoisotopic): 307.1572 | AlogP: 3.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.54 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.38 | CX Basic pKa: ┄ | CX LogP: 3.80 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: 0.46 |
| 1. Zhou Y, Nie T, Zhang Y, Song M, Li K, Ding M, Ding K, Wu D, Xu Y.. (2016) The discovery of novel and selective fatty acid binding protein 4 inhibitors by virtual screening and biological evaluation., 24 (18): [PMID:27460668] [10.1016/j.bmc.2016.07.022] |
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