ID: ALA3321835
Chembl Id: CHEMBL3321835
PubChem CID: 71471711
Max Phase: Preclinical
Molecular Formula: C24H29FN4O4S2
Molecular Weight: 520.65
Molecule Type: Small molecule
Associated Items:
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
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #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 |
| 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] |
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