ID: ALA4163389
Chembl Id: CHEMBL4163389
PubChem CID: 145957046
Max Phase: Preclinical
Molecular Formula: C21H17N3O2S
Molecular Weight: 375.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21
Standard InChI: InChI=1S/C21H17N3O2S/c1-24-17-9-5-4-8-16(17)19(20(24)26)23-21(27)22-12-15-10-13-6-2-3-7-14(13)11-18(15)25/h2-11,25H,12H2,1H3,(H,22,27)/b23-19-
Standard InChI Key: MZOQJWDNYAZPNA-NMWGTECJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 375.45 | Molecular Weight (Monoisotopic): 375.1041 | AlogP: 3.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.00 | CX Basic pKa: ┄ | CX LogP: 3.56 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.66 |
| 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] |
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