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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

Alternative Forms

  1. Parent:

    ALA4437942

    ---

Associated Targets(non-human)

Rarb Retinoic acid receptor beta (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rara Retinoic acid receptor alpha (153 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rarg Retinoic acid receptor gamma (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 376.46Molecular Weight (Monoisotopic): 376.1787AlogP: 5.45#Rotatable Bonds: 3
Polar Surface Area: 76.22Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.72CX Basic pKa: CX LogP: 6.48CX LogD: 3.15
Aromatic 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]

Source