| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760939
Max Phase: Preclinical
Molecular Formula: C25H24ClN3O5
Molecular Weight: 445.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3nc(-c4ccc(C[C@H](N)C(=O)O)cc4)no3)ccc2OC)cc1.Cl
Standard InChI: InChI=1S/C25H23N3O5.ClH/c1-31-19-10-7-16(8-11-19)20-14-18(9-12-22(20)32-2)24-27-23(28-33-24)17-5-3-15(4-6-17)13-21(26)25(29)30;/h3-12,14,21H,13,26H2,1-2H3,(H,29,30);1H/t21-;/m0./s1
Standard InChI Key: KDFKNVWQMRXIBP-BOXHHOBZSA-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: 445.48 | Molecular Weight (Monoisotopic): 445.1638 | AlogP: 4.04 | #Rotatable Bonds: 8 |
| 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: 2.63 | CX Basic pKa: 9.39 | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -0.53 |
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):