| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4174072
Max Phase: Preclinical
Molecular Formula: C28H23N3O3S
Molecular Weight: 481.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2C(=O)/C(=N\C(=S)NCc3cc4ccccc4cc3O)c3ccccc32)cc1
Standard InChI: InChI=1S/C28H23N3O3S/c1-34-22-12-10-18(11-13-22)17-31-24-9-5-4-8-23(24)26(27(31)33)30-28(35)29-16-21-14-19-6-2-3-7-20(19)15-25(21)32/h2-15,32H,16-17H2,1H3,(H,29,35)/b30-26-
Standard InChI Key: ZYMZQHMSNAYCEI-BXVZCJGGSA-N
Associated Targets(Human)
Blood (2950 Activities)
ACE Tclin Angiotensin-converting enzyme (1423 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
DNA (609 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 481.58 | Molecular Weight (Monoisotopic): 481.1460 | AlogP: 4.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.16 | 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: 5.12 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | 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):