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

ID: ALA5279494

Chembl Id: CHEMBL5279494

Max Phase: Preclinical

Molecular Formula: C21H27NO3

Molecular Weight: 341.45

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H27NO3/c1-6-22(17-9-7-16(8-10-17)21(23)24)18-11-12-19(14(2)3)20(13-18)25-15(4)5/h7-15H,6H2,1-5H3,(H,23,24)

Standard InChI Key:  NHPGPVYPYBWTBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279494

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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: 341.45

Molecular Weight (Monoisotopic): 341.1991

AlogP: 5.45

#Rotatable Bonds: 7

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: 5.51

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.70

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