ID: ALA3960222
Chembl Id: CHEMBL3960222
PubChem CID: 118579583
Max Phase: Preclinical
Molecular Formula: C21H33N3O5S
Molecular Weight: 439.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](S)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](C(=O)O)C1
Standard InChI: InChI=1S/C21H33N3O5S/c1-13(2)11-17(30)20(27)24-9-4-6-16(24)19(26)23-8-3-5-15(23)18(25)22-10-7-14(12-22)21(28)29/h13-17,30H,3-12H2,1-2H3,(H,28,29)/t14-,15-,16-,17-/m0/s1
Standard InChI Key: KOFOGQLQSMHERG-QAETUUGQSA-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 |
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| Molecular Weight: 439.58 | Molecular Weight (Monoisotopic): 439.2141 | AlogP: 1.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.23 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.07 | CX Basic pKa: ┄ | CX LogP: 0.72 | CX LogD: -2.40 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -0.74 |
| 1. (2015) 4-Fluoro-Thio-containing inhibitors of APP2, compositions thereof and method of use, |
Source(1):
