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

ID: ALA4519936

Chembl Id: CHEMBL4519936

PubChem CID: 134276118

Max Phase: Preclinical

Molecular Formula: C22H23ClF3N7O2

Molecular Weight: 509.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cnc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1

Standard InChI:  InChI=1S/C22H23ClF3N7O2/c1-12-10-31(19-15(23)9-27-16-7-13(35-2)8-28-18(16)19)4-3-14(12)20(34)32-5-6-33-17(11-32)29-30-21(33)22(24,25)26/h7-9,12,14H,3-6,10-11H2,1-2H3/t12-,14+/m1/s1

Standard InChI Key:  LNCIZZAJIFZGNW-OCCSQVGLSA-N

Alternative Forms

1. Parent:

   

   ALA4519936

   ---

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: 509.92

Molecular Weight (Monoisotopic): 509.1554

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.30

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -1.13

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