| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4163798
Max Phase: Preclinical
Molecular Formula: C26H18ClN3O2S
Molecular Weight: 471.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1c1ccccc1Cl
Standard InChI: InChI=1S/C26H18ClN3O2S/c27-20-10-4-6-12-22(20)30-21-11-5-3-9-19(21)24(25(30)32)29-26(33)28-15-18-13-16-7-1-2-8-17(16)14-23(18)31/h1-14,31H,15H2,(H,28,33)/b29-24-
Standard InChI Key: ATLNZYKOZFFGQB-OLFWJLLRSA-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: 471.97 | Molecular Weight (Monoisotopic): 471.0808 | AlogP: 5.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.00 | CX Basic pKa: | CX LogP: 5.82 | CX LogD: 5.81 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -0.81 |
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):