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ID: ALA302432
Max Phase: Preclinical
Molecular Formula: C30H26F2N4O8S
Molecular Weight: 640.62
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(Cc3cc(F)ccc3F)c(=O)n21
Standard InChI: InChI=1S/C30H26F2N4O8S/c31-18-5-7-21(32)17(14-18)15-34-29(43)35-19(2-1-3-26(38)39)6-8-23(36(35)30(34)44)27(40)33-22(28(41)42)13-16-4-9-25-20(12-16)24(37)10-11-45-25/h4-12,14,19,22-23H,1-3,13,15H2,(H,33,40)(H,38,39)(H,41,42)
Standard InChI Key: XKPLHPYYVGWCQU-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: 640.62 | Molecular Weight (Monoisotopic): 640.1439 | AlogP: 2.43 | #Rotatable Bonds: 11 |
| 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: 3.20 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: -3.47 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.21 | Np Likeness Score: -0.57 |
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):