ID: ALA4067280
Max Phase: Preclinical
Molecular Formula: C15H15ClN4O4S
Molecular Weight: 382.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(S)n2CC(O)COc1ccc(Cl)cc1
Standard InChI: InChI=1S/C15H15ClN4O4S/c1-19-12-11(13(22)18-14(19)23)20(15(25)17-12)6-9(21)7-24-10-4-2-8(16)3-5-10/h2-5,9,21H,6-7H2,1H3,(H,17,25)(H,18,22,23)
Standard InChI Key: NZAKNENBMNKYOA-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: 382.83 | Molecular Weight (Monoisotopic): 382.0503 | AlogP: 0.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 1.63 | CX LogD: 1.35 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.57 |
| 1. Qi Q, Obianyo O, Du Y, Fu H, Li S, Ye K.. (2017) Blockade of Asparagine Endopeptidase Inhibits Cancer Metastasis., 60 (17): [PMID:28820254] [10.1021/acs.jmedchem.7b00228] |
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