4-(N-ethyl-3-isobutoxy-4-isopropyl-anilino)benzoic acid

ID: ALA5289973

Chembl Id: CHEMBL5289973

Max Phase: Preclinical

Molecular Formula: C22H29NO3

Molecular Weight: 355.48

Names and Identifiers

Canonical SMILES:  CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OCC(C)C)c1

Standard InChI:  InChI=1S/C22H29NO3/c1-6-23(18-9-7-17(8-10-18)22(24)25)19-11-12-20(16(4)5)21(13-19)26-14-15(2)3/h7-13,15-16H,6,14H2,1-5H3,(H,24,25)

Standard InChI Key:  IEXWAKMGEJFXBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289973

   ---

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: 355.48

Molecular Weight (Monoisotopic): 355.2147

AlogP: 5.70

#Rotatable Bonds: 8

Polar Surface Area: 49.77

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.63

CX Basic pKa: ┄

CX LogP: 5.98

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.63

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