| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777453
Max Phase: Preclinical
Molecular Formula: C17H15ClFN3O3
Molecular Weight: 327.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.N[C@@H](Cc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
Standard InChI: InChI=1S/C17H14FN3O3.ClH/c18-13-7-5-12(6-8-13)16-20-15(21-24-16)11-3-1-10(2-4-11)9-14(19)17(22)23;/h1-8,14H,9,19H2,(H,22,23);1H/t14-;/m0./s1
Standard InChI Key: WURSOFLTBJIGQD-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: 327.32 | Molecular Weight (Monoisotopic): 327.1019 | AlogP: 2.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.24 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.63 | CX Basic pKa: 9.39 | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.05 |
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):