| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796268
Max Phase: Preclinical
Molecular Formula: C25H23Cl2F3N6O3
Molecular Weight: 546.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1.Cl
Standard InChI: InChI=1S/C25H22ClF3N6O3.ClH/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37;/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33);1H/t18-,22+;/m0./s1
Standard InChI Key: YOLJLFMMUXPLKD-VNJAQMQMSA-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: 546.94 | Molecular Weight (Monoisotopic): 546.1394 | AlogP: 4.51 | #Rotatable Bonds: 8 |
| Polar Surface Area: 142.17 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.69 | CX Basic pKa: 9.42 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -0.98 |
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):