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ID: ALA3219622
Max Phase: Preclinical
Molecular Formula: C45H85NaO12S
Molecular Weight: 851.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
Standard InChI: InChI=1S/C45H86O12S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h38-39,42-45,48-50H,3-37H2,1-2H3,(H,51,52,53);/q;+1/p-1/t38?,39-,42-,43+,44-,45-;/m1./s1
Standard InChI Key: ZJZCMDVKJVQZOK-OXDQJDMFSA-M
Associated Targets(Human)
VEGFA Tclin Vascular endothelial growth factor A (159 Activities)
FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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NRP1 Tchem Neuropilin-1 (426 Activities)
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TGFB2 Tbio Transforming growth factor beta-2 (5 Activities)
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TGFBR2 Tchem TGF-beta receptor type II (795 Activities)
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IGF1 Tbio Insulin-like growth factor I (1 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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FGF1 Tchem Acidic fibroblast growth factor (146 Activities)
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FGF2 Tchem Basic fibroblast growth factor (185 Activities)
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ANGPT1 Tbio Angiopoietin-1 (1 Activities)
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TEK Tclin Tyrosine-protein kinase TIE-2 (3348 Activities)
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EPHB2 Tchem Ephrin type-B receptor 2 (1899 Activities)
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EPHB4 Tchem Ephrin type-B receptor 4 (3198 Activities)
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EGF Tbio Pro-epidermal growth factor (5 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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BMP2 Tbio Bone morphogenetic protein 2 (45 Activities)
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BMPR2 Tchem Bone morphogenetic protein receptor type-2 (640 Activities)
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JAG1 Tbio Protein jagged-1 (1 Activities)
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NOTCH1 Tchem Neurogenic locus notch homolog protein 1 (161 Activities)
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Associated Targets(non-human)
Pdgfrb Platelet-derived growth factor receptor beta (494 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 |
|---|
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: 851.24 | Molecular Weight (Monoisotopic): 850.5840 | AlogP: 9.68 | #Rotatable Bonds: 40 |
| Polar Surface Area: 186.12 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -1.22 | CX Basic pKa: | CX LogP: 11.72 | CX LogD: 9.34 |
| Aromatic Rings: 0 | Heavy Atoms: 58 | QED Weighted: 0.03 | Np Likeness Score: 0.70 |
References
| 1. Takakusagi Y, Takakusagi K, Ida N, Takami M, Matsumoto Y, Kusayanagi T, Nakabayashi T, Aoki S, Murata H, Ohta K, Sugawara F, Sakaguchi K. (2011) Binding region and interaction properties of sulfoquinovosylacylglycerol (SQAG) with human vascular endothelial growth factor 165 revealed by biosensor-based assays, 2 (12): [10.1039/C1MD00180A] |
Source
Source(1):