| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4166152
Max Phase: Preclinical
Molecular Formula: C28H21N3O3S
Molecular Weight: 479.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)N2C(=O)/C(=N\C(=S)NCc3cc4ccccc4cc3O)c3ccccc32)cc1
Standard InChI: InChI=1S/C28H21N3O3S/c1-17-10-12-18(13-11-17)26(33)31-23-9-5-4-8-22(23)25(27(31)34)30-28(35)29-16-21-14-19-6-2-3-7-20(19)15-24(21)32/h2-15,32H,16H2,1H3,(H,29,35)/b30-25-
Standard InChI Key: JQGVFJSLEWEGEE-JVCXMKTPSA-N
Associated Targets(Human)
ACE Tclin Angiotensin-converting enzyme (1423 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 479.56 | Molecular Weight (Monoisotopic): 479.1304 | AlogP: 4.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: | CX LogP: 5.69 | CX LogD: 5.68 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -0.77 |
References
| 1. Manikandan A, Moharil P, Sathishkumar M, Muñoz-Garay C, Sivakumar A.. (2017) Therapeutic investigations of novel indoxyl-based indolines: A drug target validation and Structure-Activity Relationship of angiotensin-converting enzyme inhibitors with cardiovascular regulation and thrombolytic potential., 141 [PMID:29032034] [10.1016/j.ejmech.2017.09.076] |
Source
Source(1):