((3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl)(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone

ID: ALA4566069

Chembl Id: CHEMBL4566069

PubChem CID: 139301790

Max Phase: Preclinical

Molecular Formula: C23H24F3N7O4

Molecular Weight: 519.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c([N+](=O)[O-])cnc2c1

Standard InChI:  InChI=1S/C23H24F3N7O4/c1-13-11-30(20-16-4-3-14(37-2)9-17(16)27-10-18(20)33(35)36)6-5-15(13)21(34)31-7-8-32-19(12-31)28-29-22(32)23(24,25)26/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t13-,15+/m1/s1

Standard InChI Key:  SYUPAGXNKDGSRQ-HIFRSBDPSA-N

Alternative Forms

1. Parent:

   

   ALA4566069

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 519.48

Molecular Weight (Monoisotopic): 519.1842

AlogP: 3.27

#Rotatable Bonds: 4

Polar Surface Area: 119.52

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.18

CX LogP: 2.13

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.23

References

1.  (2018)  Compounds useful for altering the levels of bile acids for the treatment of diabetes and cardiometabolic disease, 

Source

Source(1):

• Patent Bioactivity Data