| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4863268
Max Phase: Preclinical
Molecular Formula: C22H25FN4O3
Molecular Weight: 412.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
Standard InChI: InChI=1S/C22H25FN4O3/c23-18-15-21(27(29)30)20(16-19(18)24-9-5-2-6-10-24)25-11-13-26(14-12-25)22(28)17-7-3-1-4-8-17/h1,3-4,7-8,15-16H,2,5-6,9-14H2
Standard InChI Key: TUKUCHCWWBHQIN-UHFFFAOYSA-N
Associated Targets(Human)
Probable G-protein coupled receptor 174 370 Activities
Associated Targets(non-human)
Splenocyte 1641 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 |
|---|
Properties
| Molecular Weight: 412.46 | Molecular Weight (Monoisotopic): 412.1911 | AlogP: 3.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.60 |
References
| 1. (2020) Inhibitors of GPR174 and Uses Thereof, |
| 2. (2020) Methods and Compositions for Treating Cancer, |
Source
Source(1):