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ID: ALA1774903
Max Phase: Preclinical
Molecular Formula: C26H17F5O3
Molecular Weight: 472.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccc([C@@H](O)C(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
Standard InChI: InChI=1S/C26H17F5O3/c27-24(28)23(32)16-3-1-15(2-4-16)22-13-19(25(33)34)12-18-11-17(7-10-21(18)22)14-5-8-20(9-6-14)26(29,30)31/h1-13,23-24,32H,(H,33,34)/t23-/m1/s1
Standard InChI Key: PLNKQIULCCRLIX-HSZRJFAPSA-N
Associated Targets(Human)
Serum albumin 2651 Activities
Associated Targets(non-human)
P2Y purinoceptor 14 107 Activities
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Hepatocyte 1455 Activities
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Mus musculus 284745 Activities
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Uncharacterized protein 40 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 |
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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: 472.41 | Molecular Weight (Monoisotopic): 472.1098 | AlogP: 7.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: 6.55 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -0.22 |
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] |
| 2. Robichaud J, Fournier JF, Gagné S, Gauthier JY, Hamel M, Han Y, Hénault M, Kargman S, Levesque JF, Mamane Y, Mancini J, Morin N, Mulrooney E, Wu J, Black WC.. (2011) Applying the pro-drug approach to afford highly bioavailable antagonists of P2Y(14)., 21 (14): [PMID:21689930] [10.1016/j.bmcl.2010.12.113] |
| 3. (2010) Substituted 2-naphthoic acids as antagonists of gpr105 activity, |
| 4. Lu R, Zhang Z, Jiang C.. (2019) Recent progress on the discovery of P2Y14 receptor antagonists., 175 [PMID:31071548] [10.1016/j.ejmech.2019.04.068] |
Source
Source(2):