| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4159560
Max Phase: Preclinical
Molecular Formula: C29H34O5
Molecular Weight: 462.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
Standard InChI: InChI=1S/C29H34O5/c1-20-26(33-2)18-25(19-27(20)34-3)29(32)24(11-7-10-21-8-5-4-6-9-21)16-22-12-14-23(15-13-22)17-28(30)31/h4-6,8-9,12-15,18-19,24,29,32H,7,10-11,16-17H2,1-3H3,(H,30,31)/t24-,29-/m0/s1
Standard InChI Key: ZBJVIRPPTOCVAK-OUTSHDOLSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-2 779 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 462.59 | Molecular Weight (Monoisotopic): 462.2406 | AlogP: 5.55 | #Rotatable Bonds: 12 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.27 | CX Basic pKa: | CX LogP: 6.39 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: 0.45 |
References
| 1. Terakado M, Suzuki H, Hashimura K, Tanaka M, Ueda H, Hirai K, Asada M, Ikura M, Matsunaga N, Saga H, Shinozaki K, Karakawa N, Takada Y, Minami M, Egashira H, Sugiura Y, Yamada M, Nakade S, Takaoka Y.. (2017) Discovery of a Slow Tight Binding LPA1 Antagonist (ONO-0300302) for the Treatment of Benign Prostatic Hyperplasia., 8 (12): [PMID:29259748] [10.1021/acsmedchemlett.7b00383] |
Source
Source(1):