6-(2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl)-2-naphthoic Acid

ID: ALA3786620

Chembl Id: CHEMBL3786620

PubChem CID: 121474361

Max Phase: Preclinical

Molecular Formula: C28H30O4

Molecular Weight: 430.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)OCCO3)ccc21

Standard InChI:  InChI=1S/C28H30O4/c1-26(2)11-12-27(3,4)24-17-22(9-10-23(24)26)28(31-13-14-32-28)21-8-7-18-15-20(25(29)30)6-5-19(18)16-21/h5-10,15-17H,11-14H2,1-4H3,(H,29,30)

Standard InChI Key:  DOXWONJORCPBRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786620

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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: 430.54

Molecular Weight (Monoisotopic): 430.2144

AlogP: 6.13

#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: 3.99

CX Basic pKa: ┄

CX LogP: 7.19

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: 0.24

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