| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4570711
Max Phase: Preclinical
Molecular Formula: C22H15ClN2O4S
Molecular Weight: 438.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC2=NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)cc1Cl
Standard InChI: InChI=1S/C22H15ClN2O4S/c1-12-2-7-15(10-17(12)23)24-22-25-20(26)19(30-22)11-16-8-9-18(29-16)13-3-5-14(6-4-13)21(27)28/h2-11H,1H3,(H,27,28)(H,24,25,26)/b19-11-
Standard InChI Key: OEMBOCLHKVXZMI-ODLFYWEKSA-N
Associated Targets(Human)
BDKRB1 Tchem Bradykinin B1 receptor (1859 Activities)
BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ENTPD5 Tbio Ectonucleoside triphosphate diphosphohydrolase 5 (478 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
pyrH Uridylate kinase (158 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: 438.89 | Molecular Weight (Monoisotopic): 438.0441 | AlogP: 5.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.90 | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 1.84 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.57 |
References
| 1. Rasaeifar B, Lupala CS, Gomez-Gutierrez P, Perez JJ.. (2019) Molecular features characterizing non-peptide selectivity to the human B1 and B2 bradykinin receptors., 29 (1): [PMID:30466897] [10.1016/j.bmcl.2018.11.026] |
| 2. (2012) Entpd5 inhibitors, |
Source
Source(2):