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ID: ALA4288001
Max Phase: Preclinical
Molecular Formula: C21H19ClO5
Molecular Weight: 386.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1
Standard InChI: InChI=1S/C21H19ClO5/c1-2-3-15(10-21(23)24)14-4-7-17(8-5-14)25-12-18-13-26-19-9-6-16(22)11-20(19)27-18/h4-9,11,15,18H,10,12-13H2,1H3,(H,23,24)/t15-,18-/m0/s1
Standard InChI Key: SVPBWNODTIJLNU-YJBOKZPZSA-N
Associated Targets(Human)
FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
FFAR3 Tchem Free fatty acid receptor 3 (304 Activities)
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FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)
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GPR119 Tclin Glucose-dependent insulinotropic receptor (4762 Activities)
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ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)
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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Hepatocyte (2621 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
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Mechanisms of Action
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Properties
| Molecular Weight: 386.83 | Molecular Weight (Monoisotopic): 386.0921 | AlogP: 4.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.99 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.09 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: 0.13 |
References
| 1. Guo B, Guo S, Huang J, Li J, Li J, Chen Q, Zhou X, Xie X, Yang Y.. (2018) Design and optimization of 2,3-dihydrobenzo[b][1,4]dioxine propanoic acids as novel GPR40 agonists with improved pharmacokinetic and safety profiles., 26 (22): [PMID:30392954] [10.1016/j.bmc.2018.10.019] |
Source
Source(1):