ID: ALA3244491
Chembl Id: CHEMBL3244491
PubChem CID: 136498781
Max Phase: Preclinical
Molecular Formula: C21H29ClN4O3S
Molecular Weight: 416.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC1=NC(=O)C(C(C)c2cn(C(=O)OCC(C)(C)N(C)C)c3ccccc23)S1.Cl
Standard InChI: InChI=1S/C21H28N4O3S.ClH/c1-13(17-18(26)23-19(22-4)29-17)15-11-25(16-10-8-7-9-14(15)16)20(27)28-12-21(2,3)24(5)6;/h7-11,13,17H,12H2,1-6H3,(H,22,23,26);1H
Standard InChI Key: JWIOGUACDMYYCA-UHFFFAOYSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 416.55 | Molecular Weight (Monoisotopic): 416.1882 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.93 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.92 | CX Basic pKa: 9.00 | CX LogP: 0.41 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.81 | Np Likeness Score: -0.72 |
| 1. Harnden MR, Bailey S, Boyd MR, Wilkinson JB, Wright ND.. (1979) Easily hydrolyzable, water-soluble derivatives of (+/-)-alpha-5-[1-(indol-3-yl)ethyl]-2-methylamino-delta2-thiazoline-4-one, a novel antiviral compound., 22 (2): [PMID:218010] [10.1021/jm00188a013] |
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