6-[ethyl-(4-isobutoxy-3-isopropylphenyl)amino]pyridine-3-carboxylic acid

ID: ALA3425765

Chembl Id: CHEMBL3425765

PubChem CID: 73775427

Max Phase: Preclinical

Molecular Formula: C21H28N2O3

Molecular Weight: 356.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(c1ccc(OCC(C)C)c(C(C)C)c1)c1ccc(C(=O)O)cn1

Standard InChI:  InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-19(26-13-14(2)3)18(11-17)15(4)5/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)

Standard InChI Key:  QNFFQLHRCGJHHN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3425765

   6-[Ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid

2. Alternative Forms:

   

   ALA3425765

   ---

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: 356.47

Molecular Weight (Monoisotopic): 356.2100

AlogP: 5.10

#Rotatable Bonds: 8

Polar Surface Area: 62.66

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.91

CX Basic pKa: 4.41

CX LogP: 4.61

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -0.80

References

1. Kobayashi T, Furusawa Y, Yamada S, Akehi M, Takenaka F, Sasaki T, Akahoshi A, Hanada T, Matsuura E, Hirano H, Tai A, Kakuta H..  (2015)  Positron emission tomography to elucidate pharmacokinetic differences of regioisomeric retinoid x receptor agonists.,  6  (3): [PMID:25815156] [10.1021/ml500511m]

Source

Source(1):

• Scientific Literature