ID: ALA266056
Chembl Id: CHEMBL266056
PubChem CID: 21265715
Max Phase: Preclinical
Molecular Formula: C30H26F4O7P2
Molecular Weight: 636.47
Molecule Type: Small molecule
Associated Items:
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
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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 |
| 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] |
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