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ID: ALA304419
Max Phase: Preclinical
Molecular Formula: C30H34N4O8S
Molecular Weight: 610.69
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(CC3CCCCC3)c(=O)n21
Standard InChI: InChI=1S/C30H34N4O8S/c35-24-13-14-43-25-12-9-19(15-21(24)25)16-22(28(39)40)31-27(38)23-11-10-20(7-4-8-26(36)37)33-29(41)32(30(42)34(23)33)17-18-5-2-1-3-6-18/h9-15,18,20,22-23H,1-8,16-17H2,(H,31,38)(H,36,37)(H,39,40)
Standard InChI Key: JRTMOJFCPGMXES-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: 610.69 | Molecular Weight (Monoisotopic): 610.2097 | AlogP: 2.69 | #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: 3.24 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: -3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.28 | Np Likeness Score: -0.14 |
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):