| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777075
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O5
Molecular Weight: 369.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc(-c3ccc(C[C@H](N)C(=O)O)cc3)o2)cc1OC.Cl
Standard InChI: InChI=1S/C19H19N3O5.ClH/c1-25-15-8-7-13(10-16(15)26-2)18-22-21-17(27-18)12-5-3-11(4-6-12)9-14(20)19(23)24;/h3-8,10,14H,9,20H2,1-2H3,(H,23,24);1H/t14-;/m0./s1
Standard InChI Key: CCBJABAMMNEECT-UQKRIMTDSA-N
Associated Targets(Human)
Tryptophan 5-hydroxylase 1 286 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: 369.38 | Molecular Weight (Monoisotopic): 369.1325 | AlogP: 2.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.70 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.61 | CX Basic pKa: 9.39 | CX LogP: -0.47 | CX LogD: -0.47 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.18 |
References
| 1. Bae EJ,Choi WG,Pagire HS,Pagire SH,Parameswaran S,Choi JH,Yoon J,Choi WI,Lee JH,Song JS,Bae MA,Kim M,Jeon JH,Lee IK,Kim H,Ahn JH. (2021) Peripheral Selective Oxadiazolylphenyl Alanine Derivatives as Tryptophan Hydroxylase 1 Inhibitors for Obesity and Fatty Liver Disease., 64 (2.0): [PMID:33417443] [10.1021/acs.jmedchem.0c01560] |
Source
Source(1):