3-{4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-methyl]phenyl}-9-propanoic Acid

ID: ALA3786324

Chembl Id: CHEMBL3786324

PubChem CID: 121472076

Max Phase: Preclinical

Molecular Formula: C24H30O2

Molecular Weight: 350.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(C)(C)c2cc(Cc3ccc(CCC(=O)O)cc3)ccc21

Standard InChI:  InChI=1S/C24H30O2/c1-23(2)13-14-24(3,4)21-16-19(9-11-20(21)23)15-18-7-5-17(6-8-18)10-12-22(25)26/h5-9,11,16H,10,12-15H2,1-4H3,(H,25,26)

Standard InChI Key:  WLKBQTWVLLDSGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786324

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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

Calculated Properties

Molecular Weight: 350.50

Molecular Weight (Monoisotopic): 350.2246

AlogP: 5.64

#Rotatable Bonds: 5

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.56

CX Basic pKa: ┄

CX LogP: 6.77

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: 0.52

References

1. Diaz P, Huang W, Keyari CM, Buttrick B, Price L, Guilloteau N, Tripathy S, Sperandio VG, Fronczek FR, Astruc-Diaz F, Isoherranen N..  (2016)  Development and Characterization of Novel and Selective Inhibitors of Cytochrome P450 CYP26A1, the Human Liver Retinoic Acid Hydroxylase.,  59  (6): [PMID:26918322] [10.1021/acs.jmedchem.5b01780]

Source

Source(1):

• Scientific Literature