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ID: ALA4870635
Max Phase: Preclinical
Molecular Formula: C21H29F4N7O4S
Molecular Weight: 551.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(F)c1noc(N2CCC(N(c3cc(OC4CCN(S(C)(=O)=O)CC4)ncn3)C(F)(F)F)CC2)n1
Standard InChI: InChI=1S/C21H29F4N7O4S/c1-20(2,22)18-28-19(36-29-18)30-8-4-14(5-9-30)32(21(23,24)25)16-12-17(27-13-26-16)35-15-6-10-31(11-7-15)37(3,33)34/h12-15H,4-11H2,1-3H3
Standard InChI Key: NTGWXGVFVHJWLL-UHFFFAOYSA-N
Associated Targets(Human)
Glucose-dependent insulinotropic receptor 4762 Activities
HERG 29587 Activities
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Associated Targets(non-human)
Glucose-dependent insulinotropic receptor 270 Activities
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Rattus norvegicus 775804 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: 551.57 | Molecular Weight (Monoisotopic): 551.1938 | AlogP: 2.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.79 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.62 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -1.40 |
References
| 1. Kubo O, Takami K, Kamaura M, Watanabe K, Miyashita H, Abe S, Matsuda K, Tsujihata Y, Odani T, Iwasaki S, Kitazaki T, Murata T, Sato K.. (2021) Discovery of a novel series of GPR119 agonists: Design, synthesis, and biological evaluation of N-(Piperidin-4-yl)-N-(trifluoromethyl)pyrimidin-4-amine derivatives., 41 [PMID:34010766] [10.1016/j.bmc.2021.116208] |
Source
Source(1):