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4-(5-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl)benzoic acid ID: ALA4437942
PubChem CID: 155513060
Max Phase: Preclinical
Molecular Formula: C23H24N2O3
Molecular Weight: 376.46
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC1(C)CCC(C)(C)c2cc(-c3nc(-c4ccc(C(=O)O)cc4)no3)ccc21
Standard InChI: InChI=1S/C23H24N2O3/c1-22(2)11-12-23(3,4)18-13-16(9-10-17(18)22)20-24-19(25-28-20)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
Standard InChI Key: FWLMUKRADLZRQG-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
28.0940 -6.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3883 -6.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3873 -7.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0222 -4.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7321 -5.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7310 -4.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3157 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1329 -3.9457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.3872 -3.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7243 -2.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.0655 -3.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.1610 -2.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7675 -3.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5444 -3.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7160 -2.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1046 -1.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3300 -2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4968 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1040 -2.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.6667 -1.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8350 -4.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0215 -4.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6889 -6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1663 -5.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8718 -5.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5437 -5.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2474 -5.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5755 -6.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
5 4 1 0
6 5 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 7 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
9 12 1 0
18 19 1 0
18 20 2 0
15 18 1 0
21 22 2 0
22 26 1 0
25 23 1 0
23 24 2 0
24 21 1 0
7 21 1 0
25 26 2 0
25 2 1 0
26 5 1 0
5 27 1 0
27 28 1 0
28 2 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 376.46Molecular Weight (Monoisotopic): 376.1787AlogP: 5.45#Rotatable Bonds: 3Polar Surface Area: 76.22Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.72CX Basic pKa: ┄CX LogP: 6.48CX LogD: 3.15Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.66Np Likeness Score: -0.47
References 1. Goncalves MB, Clarke E, Jarvis CI, Barret Kalindjian S, Pitcher T, Grist J, Hobbs C, Carlstedt T, Jack J, Brown JT, Mills M, Mumford P, Borthwick AD, Corcoran JPT.. (2019) Discovery and lead optimisation of a potent, selective and orally bioavailable RARβ agonist for the potential treatment of nerve injury., 29 (8): [PMID:30792038 ] [10.1016/j.bmcl.2019.02.011 ]