| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA382116
Max Phase: Preclinical
Molecular Formula: C21H40KO6P
Molecular Weight: 420.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP(=O)([O-])O)O1.[K+]
Standard InChI: InChI=1S/C21H41O6P.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-28(22,23)24;/h8-9,20-21H,2-7,10-19H2,1H3,(H2,22,23,24);/q;+1/p-1/b9-8+;/t20-,21+;/m0./s1
Standard InChI Key: XPLLOSDMHARKBM-SCACHBFTSA-M
Associated Targets(Human)
Autotaxin 2645 Activities
Peroxisome proliferator-activated receptor gamma 15191 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lysophosphatidic acid receptor Edg-4 418 Activities
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Associated Targets(non-human)
Lysophosphatidic acid receptor Edg-7 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lysophosphatidic acid receptor Edg-2 62 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 420.53 | Molecular Weight (Monoisotopic): 420.2641 | AlogP: 5.87 | #Rotatable Bonds: 18 |
| Polar Surface Area: 85.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.24 | CX Basic pKa: | CX LogP: 6.44 | CX LogD: 2.92 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.16 | Np Likeness Score: 1.17 |
References
| 1. Gududuru V, Zeng K, Tsukahara R, Makarova N, Fujiwara Y, Pigg KR, Baker DL, Tigyi G, Miller DD.. (2006) Identification of Darmstoff analogs as selective agonists and antagonists of lysophosphatidic acid receptors., 16 (2): [PMID:16290140] [10.1016/j.bmcl.2005.08.096] |
Source
Source(1):