| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792465
Max Phase: Preclinical
Molecular Formula: C24H22ClN3O5
Molecular Weight: 431.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1-c1cccc(O)c1.Cl
Standard InChI: InChI=1S/C24H21N3O5.ClH/c1-31-21-10-9-17(13-19(21)16-3-2-4-18(28)12-16)23-26-22(27-32-23)15-7-5-14(6-8-15)11-20(25)24(29)30;/h2-10,12-13,20,28H,11,25H2,1H3,(H,29,30);1H/t20-;/m0./s1
Standard InChI Key: BNBAKKFJLAOVAI-BDQAORGHSA-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: 431.45 | Molecular Weight (Monoisotopic): 431.1481 | AlogP: 3.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 131.70 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.63 | CX Basic pKa: 9.24 | CX LogP: 1.99 | CX LogD: 1.98 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.35 |
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):