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ID: ALA4781051
Max Phase: Preclinical
Molecular Formula: C18H23F3N4O2
Molecular Weight: 384.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(C(F)(F)F)cn2)n1
Standard InChI: InChI=1S/C18H23F3N4O2/c1-16(2,3)13-8-12(15(27)23-17(4,5)10-26)24-25(13)14-7-6-11(9-22-14)18(19,20)21/h6-9,26H,10H2,1-5H3,(H,23,27)
Standard InChI Key: IIANDZHTDXIIKC-UHFFFAOYSA-N
Associated Targets(Human)
CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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GPR119 Tclin Glucose-dependent insulinotropic receptor (4762 Activities)
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GPR132 Tchem Probable G-protein coupled receptor 132 (4 Activities)
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PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 384.40 | Molecular Weight (Monoisotopic): 384.1773 | AlogP: 3.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -1.79 |
References
| 1. Jiang BE,Jiang X,Zhang Q,Liang Q,Qiu ZL,Sun XB,Yang JJ,Chen S,Yi C,Chai X,Liu M,Yu LF,Lu W,Zhang HK. (2021) From a Designer Drug to the Discovery of Selective Cannabinoid Type 2 Receptor Agonists with Favorable Pharmacokinetic Profiles for the Treatment of Systemic Sclerosis., 64 (1.0): [PMID:33382613] [10.1021/acs.jmedchem.0c01023] |
Source
Source(1):