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ID: ALA266056
Max Phase: Preclinical
Molecular Formula: C30H26F4O7P2
Molecular Weight: 636.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
Standard InChI: InChI=1S/C30H26F4O7P2/c31-29(32,42(36,37)38)25-15-11-21(12-16-25)19-28(24-9-5-2-6-10-24,27(35)23-7-3-1-4-8-23)20-22-13-17-26(18-14-22)30(33,34)43(39,40)41/h1-18H,19-20H2,(H2,36,37,38)(H2,39,40,41)
Standard InChI Key: IZDWSIZSMHRZPZ-UHFFFAOYSA-N
Associated Targets(Human)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
PTPRC Tchem Leukocyte common antigen (2317 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Rattus norvegicus (775804 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: 636.47 | Molecular Weight (Monoisotopic): 636.1090 | AlogP: 6.75 | #Rotatable Bonds: 11 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.19 | CX Basic pKa: | CX LogP: 6.19 | CX LogD: 0.68 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.08 | Np Likeness Score: -0.13 |
References
| 1. Dufresne C, Roy P, Wang Z, Asante-Appiah E, Cromlish W, Boie Y, Forghani F, Desmarais S, Wang Q, Skorey K, Waddleton D, Ramachandran C, Kennedy BP, Xu L, Gordon R, Chan CC, Leblanc Y.. (2004) The development of potent non-peptidic PTP-1B inhibitors., 14 (4): [PMID:15013019] [10.1016/j.bmcl.2003.11.048] |
| 2. Dufresne C, Roy P, Wang Z, Asante-Appiah E, Cromlish W, Boie Y, Forghani F, Desmarais S, Wang Q, Skorey K, Waddleton D, Ramachandran C, Kennedy BP, Xu L, Gordon R, Chan CC, Leblanc Y.. (2004) The development of potent non-peptidic PTP-1B inhibitors., 14 (4): [PMID:15013019] [10.1016/j.bmcl.2003.11.048] |
| 3. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A.. (2020) Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus., 207 [PMID:32871344] [10.1016/j.ejmech.2020.112742] |
Source
Source(1):