| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781058
Max Phase: Preclinical
Molecular Formula: C22H23ClFN3O4
Molecular Weight: 447.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(NCc3cc(Cl)ccc3F)oc12
Standard InChI: InChI=1S/C22H23ClFN3O4/c1-12-11-27(6-5-18(12)28)21(29)13-8-17-20(19(9-13)30-2)31-22(26-17)25-10-14-7-15(23)3-4-16(14)24/h3-4,7-9,12,18,28H,5-6,10-11H2,1-2H3,(H,25,26)
Standard InChI Key: ZMQXLXGUUCXHAP-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid hormone receptor beta-1 7926 Activities
Pregnane X receptor 6667 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 447.89 | Molecular Weight (Monoisotopic): 447.1361 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.62 | CX Basic pKa: 1.03 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.14 |
References
| 1. Hillisch A,Gericke KM,Allerheiligen S,Roehrig S,Schaefer M,Tersteegen A,Schulz S,Lienau P,Gnoth M,Puetter V,Hillig RC,Heitmeier S. (2020) Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics., 63 (21.0): [PMID:33108181] [10.1021/acs.jmedchem.0c01035] |
Source
Source(1):