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ID: ALA4093898
Max Phase: Preclinical
Molecular Formula: C9H12N4O2S
Molecular Weight: 240.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)c2c(nc(S)n2C)n(C)c1=O
Standard InChI: InChI=1S/C9H12N4O2S/c1-4-13-7(14)5-6(12(3)9(13)15)10-8(16)11(5)2/h4H2,1-3H3,(H,10,16)
Standard InChI Key: STSHACDJOZRALQ-UHFFFAOYSA-N
Associated Targets(Human)
LGMN Tchem Legumain (255 Activities)
CTSS Tchem Cathepsin S (3285 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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CASP8 Tchem Caspase-8 (1006 Activities)
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MDA-MB-231 (73002 Activities)
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MDA-MB-435 (38290 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 240.29 | Molecular Weight (Monoisotopic): 240.0681 | AlogP: -0.26 | #Rotatable Bonds: 1 |
| 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: 7.56 | CX Basic pKa: | CX LogP: 0.59 | CX LogD: 0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -1.60 |
References
| 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
Source(1):