| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1774895
Max Phase: Preclinical
Molecular Formula: C22H13F3O4S
Molecular Weight: 430.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2ccsc2)c1O
Standard InChI: InChI=1S/C22H13F3O4S/c23-22(24,25)29-16-4-1-12(2-5-16)13-3-6-17-15(9-13)10-18(21(27)28)20(26)19(17)14-7-8-30-11-14/h1-11,26H,(H,27,28)
Standard InChI Key: JRIQYEPUGBZBHP-UHFFFAOYSA-N
Associated Targets(non-human)
P2Y purinoceptor 14 107 Activities
Hepatocyte 1455 Activities
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Mus musculus 284745 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: 430.40 | Molecular Weight (Monoisotopic): 430.0487 | AlogP: 6.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.62 | CX Basic pKa: | CX LogP: 7.47 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -0.66 |
References
| 1. Gauthier JY, Belley M, Deschênes D, Fournier JF, Gagné S, Gareau Y, Hamel M, Hénault M, Hyjazie H, Kargman S, Lavallée G, Levesque JF, Li L, Mamane Y, Mancini J, Morin N, Mulrooney E, Robichaud J, Thérien M, Tranmer G, Wang Z, Wu J, Black WC.. (2011) The identification of 4,7-disubstituted naphthoic acid derivatives as UDP-competitive antagonists of P2Y14., 21 (10): [PMID:21507640] [10.1016/j.bmcl.2011.03.081] |
Source
Source(1):