| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762460
Max Phase: Preclinical
Molecular Formula: C24H23ClN4O4
Molecular Weight: 430.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(N)=O)cc3)no2)cc1-c1ccc(O)cc1.Cl
Standard InChI: InChI=1S/C24H22N4O4.ClH/c1-31-21-11-8-17(13-19(21)15-6-9-18(29)10-7-15)24-27-23(28-32-24)16-4-2-14(3-5-16)12-20(25)22(26)30;/h2-11,13,20,29H,12,25H2,1H3,(H2,26,30);1H/t20-;/m0./s1
Standard InChI Key: GCZZCPPXBHVTLE-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: 430.46 | Molecular Weight (Monoisotopic): 430.1641 | AlogP: 3.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 137.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.71 | CX Basic pKa: 7.96 | CX LogP: 3.58 | CX LogD: 3.03 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -0.50 |
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):