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N-(trans-3-(4-(2-Fluorophenyl)-5-(6-methylpyridin-2-yl)-4H-1,2,4-triazol-3-yl)cyclobutyl)-7-fluoroquinoxaline-5-carboxamide ID: ALA5093991
PubChem CID: 146277122
Max Phase: Preclinical
Molecular Formula: C27H21F2N7O
Molecular Weight: 497.51
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cc(F)cc5nccnc45)C3)n2-c2ccccc2F)n1
Standard InChI: InChI=1S/C27H21F2N7O/c1-15-5-4-7-21(32-15)26-35-34-25(36(26)23-8-3-2-6-20(23)29)16-11-18(12-16)33-27(37)19-13-17(28)14-22-24(19)31-10-9-30-22/h2-10,13-14,16,18H,11-12H2,1H3,(H,33,37)/t16-,18-
Standard InChI Key: UWNKZBUDGFPCIJ-SAABIXHNSA-N
Molfile:
RDKit 2D
37 42 0 0 0 0 0 0 0 0999 V2000
23.8884 -12.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7179 -12.0185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.9764 -11.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3011 -10.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.6341 -11.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.7627 -10.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4985 -11.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8788 -10.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1388 -10.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6687 -10.3568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.8439 -9.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6338 -9.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2249 -8.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.2065 -8.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5852 -8.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7983 -8.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0364 -9.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2469 -9.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0749 -10.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.6872 -11.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4784 -10.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6467 -10.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.1991 -12.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4078 -12.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5942 -12.5881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1133 -13.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4447 -13.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2618 -14.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7391 -13.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8623 -13.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3427 -14.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1570 -14.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4885 -13.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0059 -12.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3344 -11.8420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
29.7523 -7.4175 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
21.3007 -13.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 1 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 6 1 0
6 3 1 6
8 10 1 1
10 11 1 0
11 12 1 0
11 13 2 0
12 18 2 0
17 14 2 0
14 15 1 0
15 16 2 0
16 12 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
2 23 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 24 1 0
1 24 1 0
23 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 23 1 0
34 35 1 0
15 36 1 0
26 37 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
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 497.51Molecular Weight (Monoisotopic): 497.1776AlogP: 4.54#Rotatable Bonds: 5Polar Surface Area: 98.48Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.96CX Basic pKa: 1.31CX LogP: 3.24CX LogD: 3.24Aromatic Rings: 5Heavy Atoms: 37QED Weighted: 0.38Np Likeness Score: -1.66
References 1. Leenders RGG, Brinch SA, Sowa ST, Amundsen-Isaksen E, Galera-Prat A, Murthy S, Aertssen S, Smits JN, Nieczypor P, Damen E, Wegert A, Nazaré M, Lehtiö L, Waaler J, Krauss S.. (2021) Development of a 1,2,4-Triazole-Based Lead Tankyrase Inhibitor: Part II., 64 (24.0): [PMID:34878777 ] [10.1021/acs.jmedchem.1c01264 ]