ID: ALA1460979
Chembl Id: CHEMBL1460979
PubChem CID: 2338015
Max Phase: Preclinical
Molecular Formula: C14H19NO3S
Molecular Weight: 281.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COC(=O)c1cccs1)NCC1CCCCC1
Standard InChI: InChI=1S/C14H19NO3S/c16-13(15-9-11-5-2-1-3-6-11)10-18-14(17)12-7-4-8-19-12/h4,7-8,11H,1-3,5-6,9-10H2,(H,15,16)
Standard InChI Key: QUJQNHBFHLDJJZ-UHFFFAOYSA-N
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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: 281.38 | Molecular Weight (Monoisotopic): 281.1086 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.79 |
| 1. PubChem BioAssay data set, |
Source(1):
