(2E,4E,6E)-3-methyl-7-(1,1,4,4-tetramethyl-7-propoxy-tetralin-6-yl)octa-2,4,6-trienoic acid

ID: ALA5273291

Chembl Id: CHEMBL5273291

Max Phase: Preclinical

Molecular Formula: C26H36O3

Molecular Weight: 396.57

Names and Identifiers

Canonical SMILES:  CCCOc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC2(C)C

Standard InChI:  InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11+

Standard InChI Key:  HNODNXQAYXJFMQ-ZHUZXUJZSA-N

Alternative Forms

1. Parent:

   

   ALA5273291

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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: 396.57

Molecular Weight (Monoisotopic): 396.2664

AlogP: 6.81

#Rotatable Bonds: 7

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.17

CX Basic pKa: ┄

CX LogP: 7.08

CX LogD: 4.03

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: 0.97

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