ID: ALA1314170
Chembl Id: CHEMBL1314170
Cas Number: 749222-53-5
PubChem CID: 4668478
Max Phase: Preclinical
Molecular Formula: C19H19N3O5S
Molecular Weight: 401.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
Standard InChI: InChI=1S/C19H19N3O5S/c20-13-15-1-5-17(6-2-15)27-14-19(23)21-16-3-7-18(8-4-16)28(24,25)22-9-11-26-12-10-22/h1-8H,9-12,14H2,(H,21,23)
Standard InChI Key: OALAQLLTBCSERZ-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: 401.44 | Molecular Weight (Monoisotopic): 401.1045 | AlogP: 1.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.16 | CX Basic pKa: ┄ | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -2.38 |
| 1. PubChem BioAssay data set, |
Source(1):
