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ID: ALA61458
Max Phase: Preclinical
Molecular Formula: C35H30N4O9S
Molecular Weight: 682.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCC1C=CC(C(=O)NC(Cc2ccc3sccc(=O)c3c2)C(=O)O)n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c(=O)n21
Standard InChI: InChI=1S/C35H30N4O9S/c40-29-17-18-49-30-16-9-21(19-26(29)30)20-27(33(44)45)36-32(43)28-15-12-23(5-4-8-31(41)42)38-34(46)37(35(47)39(28)38)22-10-13-25(14-11-22)48-24-6-2-1-3-7-24/h1-3,6-7,9-19,23,27-28H,4-5,8,20H2,(H,36,43)(H,41,42)(H,44,45)
Standard InChI Key: UEPSGSINRCDFMI-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1B 8528 Activities
T-cell protein-tyrosine phosphatase 1317 Activities
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Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
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Protein tyrosine phosphatase receptor type C-associated protein 32 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: 682.71 | Molecular Weight (Monoisotopic): 682.1733 | AlogP: 3.89 | #Rotatable Bonds: 12 |
| Polar Surface Area: 178.93 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.11 | CX Basic pKa: | CX LogP: 4.33 | CX LogD: -2.40 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.16 | Np Likeness Score: -0.27 |
References
| 1. Yan Z, Kahn M, Qabar M, Urban J, Kim HO, Blaskovich MA.. (2003) Design and synthesis of phosphotyrosine mimetics., 13 (12): [PMID:12781200] [10.1016/s0960-894x(03)00253-1] |
Source
Source(1):