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ID: ALA2385115
Max Phase: Preclinical
Molecular Formula: C24H19F2N3O2
Molecular Weight: 419.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CC(=O)O)c(-c2ccncc2)nn1C(c1ccc(F)cc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C24H19F2N3O2/c1-15-21(14-22(30)31)23(16-10-12-27-13-11-16)28-29(15)24(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-13,24H,14H2,1H3,(H,30,31)
Standard InChI Key: FBDDJSBZIRVFTM-UHFFFAOYSA-N
Associated Targets(Human)
G protein-coupled receptor 44 4688 Activities
Thromboxane A2 receptor 5717 Activities
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Prostanoid DP receptor 1356 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: 419.43 | Molecular Weight (Monoisotopic): 419.1445 | AlogP: 4.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.50 | CX Basic pKa: 4.14 | CX LogP: 4.25 | CX LogD: 1.60 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.87 |
References
| 1. Andrés M, Bravo M, Buil MA, Calbet M, Castro J, Domènech T, Eichhorn P, Ferrer M, Gómez E, Lehner MD, Moreno I, Roberts RS, Sevilla S.. (2013) 2-(1H-Pyrazol-4-yl)acetic acids as CRTh2 antagonists., 23 (11): [PMID:23601708] [10.1016/j.bmcl.2013.03.093] |
Source
Source(1):