| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761240
Max Phase: Preclinical
Molecular Formula: C26H26ClN3O5
Molecular Weight: 459.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H](N)Cc1ccc(-c2noc(-c3ccc(OC)c(-c4ccc(O)cc4)c3)n2)cc1.Cl
Standard InChI: InChI=1S/C26H25N3O5.ClH/c1-3-33-26(31)22(27)14-16-4-6-18(7-5-16)24-28-25(34-29-24)19-10-13-23(32-2)21(15-19)17-8-11-20(30)12-9-17;/h4-13,15,22,30H,3,14,27H2,1-2H3;1H/t22-;/m0./s1
Standard InChI Key: FDHCEYZPGFGLIZ-FTBISJDPSA-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: 459.50 | Molecular Weight (Monoisotopic): 459.1794 | AlogP: 4.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.71 | CX Basic pKa: 6.91 | CX LogP: 4.92 | CX LogD: 4.80 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | 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):