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ID: ALA603479
Max Phase: Preclinical
Molecular Formula: C29H26ClNO5S
Molecular Weight: 536.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)c1c(-c2ccc(-c3ccc(Cl)cc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
Standard InChI: InChI=1S/C29H26ClNO5S/c1-15(2)36-29(35)25-22(18-5-3-16(4-6-18)17-9-11-21(30)12-10-17)14-37-27(25)31-26(32)23-19-7-8-20(13-19)24(23)28(33)34/h3-12,14-15,19-20,23-24H,13H2,1-2H3,(H,31,32)(H,33,34)
Standard InChI Key: OATVBPXSEYWMNJ-UHFFFAOYSA-N
Associated Targets(Human)
Protein phosphatase 2A regulatory subunit B' 34 Activities
Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
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Leukocyte common antigen 2317 Activities
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T-cell protein-tyrosine phosphatase 1317 Activities
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Protein-tyrosine phosphatase 1B 8528 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
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Properties
| Molecular Weight: 536.05 | Molecular Weight (Monoisotopic): 535.1220 | AlogP: 6.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.12 | CX Basic pKa: | CX LogP: 7.12 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -0.93 |
References
| 1. Ye D, Zhang Y, Wang F, Zheng M, Zhang X, Luo X, Shen X, Jiang H, Liu H.. (2010) Novel thiophene derivatives as PTP1B inhibitors with selectivity and cellular activity., 18 (5): [PMID:20153651] [10.1016/j.bmc.2010.01.055] |
Source
Source(1):