ID: ALA159211
Chembl Id: CHEMBL159211
PubChem CID: 44373972
Max Phase: Preclinical
Molecular Formula: C9H14N4O4S
Molecular Weight: 274.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(CSc1nc(CC(N)C(=O)O)c[nH]1)C(=O)O
Standard InChI: InChI=1S/C9H14N4O4S/c10-5(7(14)15)1-4-2-12-9(13-4)18-3-6(11)8(16)17/h2,5-6H,1,3,10-11H2,(H,12,13)(H,14,15)(H,16,17)
Standard InChI Key: FCRXZCXRHDQWHP-UHFFFAOYSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 274.30 | Molecular Weight (Monoisotopic): 274.0736 | AlogP: -1.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 155.32 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.39 | CX Basic pKa: 9.45 | CX LogP: -5.60 | CX LogD: -5.61 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.39 | Np Likeness Score: -0.27 |
| 1. Ito S, Inoue S, Yamamoto Y, Fujita K.. (1981) Synthesis and antitumor activity of cysteinyl-3,4-dihydroxyphenylalanines and related compounds., 24 (6): [PMID:6788955] [10.1021/jm00138a006] |
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