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ID: ALA4871376
Max Phase: Preclinical
Molecular Formula: C18H17N5O2S
Molecular Weight: 367.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=S)NNC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21
Standard InChI: InChI=1S/C18H17N5O2S/c19-18(26)22-21-16(24)11-23-15-9-5-4-8-13(15)20-14(17(23)25)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,24)(H3,19,22,26)
Standard InChI Key: BBXNSTAOLUDAAN-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Matrix metalloproteinase 9 6779 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Monoamine oxidase A 11911 Activities
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Monoamine oxidase B 8835 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 367.43 | Molecular Weight (Monoisotopic): 367.1103 | AlogP: 0.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.78 | CX Basic pKa: 0.76 | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.59 |
References
| 1. Ayoup MS, Abu-Serie MM, Awad LF, Teleb M, Ragab HM, Amer A.. (2021) Halting colorectal cancer metastasis via novel dual nanomolar MMP-9/MAO-A quinoxaline-based inhibitors; design, synthesis, and evaluation., 222 [PMID:34116327] [10.1016/j.ejmech.2021.113558] |
Source
Source(1):