| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869541
Max Phase: Preclinical
Molecular Formula: C14H13BrN2O3
Molecular Weight: 337.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2O)c(C)o1
Standard InChI: InChI=1S/C14H13BrN2O3/c1-8-5-12(9(2)20-8)14(19)17-16-7-10-6-11(15)3-4-13(10)18/h3-7,18H,1-2H3,(H,17,19)/b16-7+
Standard InChI Key: DERCDAOBUZPTJL-FRKPEAEDSA-N
Associated Targets(Human)
Probable G-protein coupled receptor 174 370 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 337.17 | Molecular Weight (Monoisotopic): 336.0110 | AlogP: 3.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.33 | CX Basic pKa: 0.25 | CX LogP: 2.97 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -1.61 |
References
| 1. (2020) Inhibitors of GPR174 and Uses Thereof, |
| 2. (2020) Methods and Compositions for Treating Cancer, |
Source
Source(1):