ID: ALA4076731

Max Phase: Preclinical

Molecular Formula: C28H28F2N4OS

Molecular Weight: 506.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(F)cc1F

Standard InChI:  InChI=1S/C28H28F2N4OS/c29-22-15-16-24(23(30)19-22)32-27(35)31-17-9-1-2-10-18-36-28-33-25(20-11-5-3-6-12-20)26(34-28)21-13-7-4-8-14-21/h3-8,11-16,19H,1-2,9-10,17-18H2,(H,33,34)(H2,31,32,35)

Standard InChI Key:  NKLDKBKHZAQSHK-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: 506.62

Molecular Weight (Monoisotopic): 506.1952

AlogP: 7.50

#Rotatable Bonds: 11

Polar Surface Area: 69.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.91

CX Basic pKa: 4.03

CX LogP: 7.35

CX LogD: 7.34

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: -1.72

References

1. Pal P, Gandhi HP, Kanhed AM, Patel NR, Mankadia NN, Baldha SN, Barmade MA, Murumkar PR, Yadav MR..  (2017)  Vicinal diaryl azole-based urea derivatives as potential cholesterol lowering agents acting through inhibition of SOAT enzymes.,  130  [PMID:28242547] [10.1016/j.ejmech.2017.02.038]

Source

Source(1):

• Scientific Literature