ID: ALA3609367

Max Phase: Preclinical

Molecular Formula: C24H26F3NO6

Molecular Weight: 481.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)CCC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1

Standard InChI:  InChI=1S/C24H26F3NO6/c1-23(2,3)34-22(32)19-13-16(24(25,26)27)6-5-15(19)14-33-18-9-7-17(8-10-18)28(4)20(29)11-12-21(30)31/h5-10,13H,11-12,14H2,1-4H3,(H,30,31)

Standard InChI Key:  DADPDBYTRYZWJQ-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: 481.47

Molecular Weight (Monoisotopic): 481.1712

AlogP: 5.07

#Rotatable Bonds: 8

Polar Surface Area: 93.14

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 4.40

CX LogD: 1.20

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.03

References

1. Matsui Y, Yamaguchi T, Yamazaki T, Yoshida M, Arai M, Terasaka N, Honzumi S, Wakabayashi K, Hayashi S, Nakai D, Hanzawa H, Tamaki K..  (2015)  Discovery and structure-guided optimization of tert-butyl 6-(phenoxymethyl)-3-(trifluoromethyl)benzoates as liver X receptor agonists.,  25  (18): [PMID:26238323] [10.1016/j.bmcl.2015.07.047]

Source

Source(1):

• Scientific Literature