ID: ALA3425765

Max Phase: Preclinical

Molecular Formula: C21H28N2O3

Molecular Weight: 356.47

Molecule Type: Small molecule

Representations

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

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

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