ID: ALA263572
Chembl Id: CHEMBL263572
PubChem CID: 14367830
Max Phase: Preclinical
Molecular Formula: C15H21N3O8S2
Molecular Weight: 435.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(CSc1cc(CC(N)C(=O)O)c(SCC(N)C(=O)O)c(O)c1O)C(=O)O
Standard InChI: InChI=1S/C15H21N3O8S2/c16-6(13(21)22)1-5-2-9(27-3-7(17)14(23)24)10(19)11(20)12(5)28-4-8(18)15(25)26/h2,6-8,19-20H,1,3-4,16-18H2,(H,21,22)(H,23,24)(H,25,26)
Standard InChI Key: PYGLBYQINHTALU-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: Yes | 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: 435.48 | Molecular Weight (Monoisotopic): 435.0770 | AlogP: -0.94 | #Rotatable Bonds: 11 |
| Polar Surface Area: 230.42 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.06 | CX Basic pKa: 9.35 | CX LogP: -7.79 | CX LogD: -7.82 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.16 | Np Likeness Score: 0.35 |
| 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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