| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5287082
Max Phase: Preclinical
Molecular Formula: C23H28N6O
Molecular Weight: 404.52
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2c3c(nc(C4(CO)CCCC4)c2-c2nnn[nH]2)CCCCC3)ccn1
Standard InChI: InChI=1S/C23H28N6O/c1-15-13-16(9-12-24-15)19-17-7-3-2-4-8-18(17)25-21(20(19)22-26-28-29-27-22)23(14-30)10-5-6-11-23/h9,12-13,30H,2-8,10-11,14H2,1H3,(H,26,27,28,29)
Standard InChI Key: JDONBBWFRSZVOY-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid binding protein adipocyte 764 Activities
Fatty acid binding protein epidermal 323 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: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 404.52 | Molecular Weight (Monoisotopic): 404.2325 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.47 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: 5.55 | CX LogP: 1.82 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -0.56 |
References
| 1. Floresta G, Pistarà V, Amata E, Dichiara M, Marrazzo A, Prezzavento O, Rescifina A.. (2017) Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. A comprehensive systematic review., 138 [PMID:28738306] [10.1016/j.ejmech.2017.07.022] |
Source
Source(1):