ID: ALA2441598

Max Phase: Preclinical

Molecular Formula: C31H26F6N6O3

Molecular Weight: 644.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=C(C(=O)Nc3ccc(-c4nnn[nH]4)cc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1

Standard InChI:  InChI=1S/C31H26F6N6O3/c1-18-3-5-19(6-4-18)24-17-29(31(35,36)37,21-9-13-23(14-10-21)46-16-2-15-30(32,33)34)39-28(45)25(24)27(44)38-22-11-7-20(8-12-22)26-40-42-43-41-26/h3-14H,2,15-17H2,1H3,(H,38,44)(H,39,45)(H,40,41,42,43)/t29-/m0/s1

Standard InChI Key:  AGFBRJLGKYFTAT-LJAQVGFWSA-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: 644.58

Molecular Weight (Monoisotopic): 644.1971

AlogP: 6.27

#Rotatable Bonds: 9

Polar Surface Area: 121.89

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.31

CX Basic pKa:

CX LogP: 6.21

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -0.98

References

1. Abdel-Magid AF..  (2013)  Fighting Obesity and Metabolic Disorders with MGAT-2 Inhibitors.,  4  (10): [PMID:24900580] [10.1021/ml400272q]

Source

Source(1):

• Scientific Literature