ID: ALA4074941
Max Phase: Preclinical
Molecular Formula: C14H14N4O2S
Molecular Weight: 302.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(S)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
Standard InChI: InChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21)17(2)14(20)18(12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
Standard InChI Key: XKJGXAHYTWXZMP-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: 302.36 | Molecular Weight (Monoisotopic): 302.0837 | AlogP: 0.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.64 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.77 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -1.47 |
| 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] |
Source(1):
