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((3S,4S)-1-(7-methoxyquinolin-4-yl)-3-methylpiperidin-4-yl)(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone ID: ALA4459757
PubChem CID: 134276029
Max Phase: Preclinical
Molecular Formula: C23H25F3N6O2
Molecular Weight: 474.49
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)ccnc2c1
Standard InChI: InChI=1S/C23H25F3N6O2/c1-14-12-30(19-5-7-27-18-11-15(34-2)3-4-17(18)19)8-6-16(14)21(33)31-9-10-32-20(13-31)28-29-22(32)23(24,25)26/h3-5,7,11,14,16H,6,8-10,12-13H2,1-2H3/t14-,16+/m1/s1
Standard InChI Key: NJJQIQZQOUGMTG-ZBFHGGJFSA-N
Molfile:
RDKit 2D
34 38 0 0 0 0 0 0 0 0999 V2000
32.4557 -17.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4545 -18.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1693 -18.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1675 -17.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8828 -17.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8836 -18.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5989 -18.9459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.3139 -18.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3091 -17.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5932 -17.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5889 -16.4691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.3016 -16.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2992 -15.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5845 -14.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8703 -15.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8710 -16.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5831 -13.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2970 -13.5858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.8681 -13.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.0117 -14.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0114 -12.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2935 -12.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1551 -14.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7263 -12.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.7201 -13.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4989 -13.8477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.9866 -13.1871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.5091 -12.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7700 -11.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5783 -11.5714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
37.2227 -11.1194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
37.9819 -10.9329 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
31.7397 -18.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0256 -18.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
10 11 1 0
11 12 1 0
11 16 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
14 17 1 1
17 18 1 0
17 19 2 0
18 20 1 0
18 22 1 0
20 25 1 0
24 21 1 0
21 22 1 0
15 23 1 1
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 24 1 0
28 29 1 0
29 30 1 0
29 31 1 0
29 32 1 0
2 33 1 0
33 34 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 474.49Molecular Weight (Monoisotopic): 474.1991AlogP: 3.36#Rotatable Bonds: 3Polar Surface Area: 76.38Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.42CX LogP: 2.19CX LogD: 1.30Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.58Np Likeness Score: -1.13
References 1. (2018) Compounds useful for altering the levels of bile acids for the treatment of diabetes and cardiometabolic disease,