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2-[[1-(cyclobutoxy)-4-hydroxy-7-phenoxy-isoquinoline-3-carbonyl]amino]acetic acid ID: ALA5207967
PubChem CID: 168296300
Max Phase: Preclinical
Molecular Formula: C22H20N2O6
Molecular Weight: 408.41
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CNC(=O)c1nc(OC2CCC2)c2cc(Oc3ccccc3)ccc2c1O
Standard InChI: InChI=1S/C22H20N2O6/c25-18(26)12-23-21(28)19-20(27)16-10-9-15(29-13-5-2-1-3-6-13)11-17(16)22(24-19)30-14-7-4-8-14/h1-3,5-6,9-11,14,27H,4,7-8,12H2,(H,23,28)(H,25,26)
Standard InChI Key: LLKFZTQLLGDDDS-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
-1.7855 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 -0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7855 0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 0.1964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3536 2.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7831 2.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 1.0174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2124 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6417 1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 0.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 -0.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 0.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9313 1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 -1.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8840 -1.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 -2.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
3 7 1 0
8 7 2 0
9 8 1 0
10 9 2 0
4 10 1 0
7 11 1 0
8 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 2 0
6 19 1 0
19 20 1 0
21 20 2 0
22 21 1 0
23 22 2 0
24 23 1 0
25 24 2 0
20 25 1 0
10 26 1 0
26 27 1 0
28 27 1 0
29 28 1 0
29 30 1 0
30 27 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 408.41Molecular Weight (Monoisotopic): 408.1321AlogP: 3.48#Rotatable Bonds: 7Polar Surface Area: 117.98Molecular Species: ACIDHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.98CX Basic pKa: 1.58CX LogP: 3.67CX LogD: 0.32Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.55Np Likeness Score: -0.18
References 1. Li Q, Yao B, Zhao S, Lu Z, Zhang Y, Xiang Q, Wu X, Yu H, Zhang C, Li J, Zhuang X, Wu D, Li Y, Xu Y.. (2022) Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor β Agonist., 65 (10.0): [PMID:35507418 ] [10.1021/acs.jmedchem.2c00144 ]