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ID: ALA3321835
Max Phase: Preclinical
Molecular Formula: C24H29FN4O4S2
Molecular Weight: 520.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ncnc2c(-c3ccc(S(C)(=O)=O)cc3F)csc12)C1CCN(C(=O)OC(C)(C)C)CC1
Standard InChI: InChI=1S/C24H29FN4O4S2/c1-24(2,3)33-23(30)29-10-8-15(9-11-29)28(4)22-21-20(26-14-27-22)18(13-34-21)17-7-6-16(12-19(17)25)35(5,31)32/h6-7,12-15H,8-11H2,1-5H3
Standard InChI Key: ORMBWQCNMAYKTE-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Glucose-dependent insulinotropic receptor 4762 Activities
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HFL1 586 Activities
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HERG 29587 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2E1 2174 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2A6 2861 Activities
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Associated Targets(non-human)
Liver microsome 4459 Activities
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Mus musculus 284745 Activities
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Beta-TC6 562 Activities
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L929 3802 Activities
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Salmonella typhimurium 15756 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: 520.65 | Molecular Weight (Monoisotopic): 520.1614 | AlogP: 4.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.30 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: -1.81 |
References
| 1. Jeon MK, Lee KM, Kim IH, Jang YK, Kang SK, Lee JM, Jung KY, Kumar JA, Rhee SD, Jung WH, Song JS, Bae MA, Kim KR, Ahn JH.. (2014) Synthesis and biological evaluation of thienopyrimidine derivatives as GPR119 agonists., 24 (17): [PMID:25082125] [10.1016/j.bmcl.2014.07.020] |
Source
Source(1):