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ID: ALA304418
Max Phase: Preclinical
Molecular Formula: C32H32N4O8S
Molecular Weight: 632.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Cn1c(=O)n2n(c1=O)C(C(=O)NC(Cc1ccc3sccc(=O)c3c1)C(=O)O)C=CC2CCCC(=O)O)c1ccccc1
Standard InChI: InChI=1S/C32H32N4O8S/c1-19(21-6-3-2-4-7-21)18-34-31(43)35-22(8-5-9-28(38)39)11-12-25(36(35)32(34)44)29(40)33-24(30(41)42)17-20-10-13-27-23(16-20)26(37)14-15-45-27/h2-4,6-7,10-16,19,22,24-25H,5,8-9,17-18H2,1H3,(H,33,40)(H,38,39)(H,41,42)
Standard InChI Key: HITKBKBEBWHXSH-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: 632.70 | Molecular Weight (Monoisotopic): 632.1941 | AlogP: 2.91 | #Rotatable Bonds: 12 |
| Polar Surface Area: 169.70 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.24 | CX Basic pKa: | CX LogP: 3.55 | CX LogD: -3.06 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: -0.09 |
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):