ID: ALA3932740
Chembl Id: CHEMBL3932740
PubChem CID: 118579586
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)N1CCC[C@@H]1C(=O)O
Standard InChI: InChI=1S/C21H33N3O5S/c1-13(2)12-17(30)20(27)23-10-4-7-15(23)18(25)22-9-3-6-14(22)19(26)24-11-5-8-16(24)21(28)29/h13-17,30H,3-12H2,1-2H3,(H,28,29)/t14-,15-,16+,17-/m0/s1
Standard InChI Key: YTFHSWFLCVLJNL-NXOAAHMSSA-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: 1.39 | #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: 3.68 | CX Basic pKa: ┄ | CX LogP: 1.03 | CX LogD: -2.28 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -0.22 |
| 1. (2015) 4-Fluoro-Thio-containing inhibitors of APP2, compositions thereof and method of use, |
Source(1):
