ID: ALA3228345
Chembl Id: CHEMBL3228345
PubChem CID: 90654230
Max Phase: Preclinical
Molecular Formula: C10H14N2O4S
Molecular Weight: 142.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C1CN2CCSCC2=N1.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C6H10N2S.C4H4O4/c1-2-8-3-4-9-5-6(8)7-1;5-3(6)1-2-4(7)8/h1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: VFTJMHBWACHHCV-WLHGVMLRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 142.23 | Molecular Weight (Monoisotopic): 142.0565 | AlogP: 0.45 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 15.60 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.03 | CX LogP: -0.19 | CX LogD: -1.76 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.49 | Np Likeness Score: -1.22 |
| 1. Rokach J, Hamel P, Hunter NR, Reader G, Rooney CS, Anderson PS, Cragoe EJ, Mandel LR.. (1979) Cyclic amidine inhibitors of indolamine N-methyltransferase., 22 (3): [PMID:423205] [10.1021/jm00189a004] |
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