2-{4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-sulfanyl]phenyl}acetic Acid

ID: ALA3786043

Chembl Id: CHEMBL3786043

PubChem CID: 121472068

Max Phase: Preclinical

Molecular Formula: C22H26O2S

Molecular Weight: 354.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(C)(C)c2cc(Sc3ccc(CC(=O)O)cc3)ccc21

Standard InChI:  InChI=1S/C22H26O2S/c1-21(2)11-12-22(3,4)19-14-17(9-10-18(19)21)25-16-7-5-15(6-8-16)13-20(23)24/h5-10,14H,11-13H2,1-4H3,(H,23,24)

Standard InChI Key:  BTDWGEWFAMYFFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786043

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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: 354.52

Molecular Weight (Monoisotopic): 354.1654

AlogP: 5.81

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.97

CX Basic pKa: ┄

CX LogP: 6.43

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -0.01

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