4-[2-(1,1,4,4,7-pentamethyltetralin-6-yl)-1,3-dioxolan-2-yl]benzoic acid

ID: ALA5280414

Chembl Id: CHEMBL5280414

Max Phase: Preclinical

Molecular Formula: C25H30O4

Molecular Weight: 394.51

Names and Identifiers

Canonical SMILES:  Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)OCCO1)C(C)(C)CCC2(C)C

Standard InChI:  InChI=1S/C25H30O4/c1-16-14-20-21(24(4,5)11-10-23(20,2)3)15-19(16)25(28-12-13-29-25)18-8-6-17(7-9-18)22(26)27/h6-9,14-15H,10-13H2,1-5H3,(H,26,27)

Standard InChI Key:  IDVFJUSYLBAGDL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280414

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.51

Molecular Weight (Monoisotopic): 394.2144

AlogP: 5.29

#Rotatable Bonds: 3

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 6.71

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.77

Np Likeness Score: 0.32

References

1. Willems S, Zaienne D, Merk D..  (2021)  Targeting Nuclear Receptors in Neurodegeneration and Neuroinflammation.,  64  (14.0): [PMID:34251209] [10.1021/acs.jmedchem.1c00186]

Source

Source(1):

• Scientific Literature