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N-((4-Ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-6-(6-(4-isopropylpiperazin-1-yl)pyridin-3-yl)-1H-indazole-4-carboxamide ID: ALA4544978
PubChem CID: 155552788
Max Phase: Preclinical
Molecular Formula: C32H41N7O2
Molecular Weight: 555.73
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
Standard InChI: InChI=1S/C32H41N7O2/c1-7-23-14-22(6)36-32(41)27(23)18-34-31(40)26-15-25(16-29-28(26)19-35-39(29)21(4)5)24-8-9-30(33-17-24)38-12-10-37(11-13-38)20(2)3/h8-9,14-17,19-21H,7,10-13,18H2,1-6H3,(H,34,40)(H,36,41)
Standard InChI Key: SYBIETZSDORFFL-UHFFFAOYSA-N
Molfile:
RDKit 2D
41 45 0 0 0 0 0 0 0 0999 V2000
12.0482 -7.5887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5430 -6.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0819 -6.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3003 -6.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6016 -6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8827 -6.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8625 -7.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5612 -7.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2801 -7.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6177 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9190 -4.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3366 -4.8647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1275 -8.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1477 -7.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4490 -7.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7342 -7.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7140 -8.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4127 -8.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9951 -8.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2964 -8.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5816 -8.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5614 -9.6388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2601 -10.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9790 -9.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8466 -10.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8264 -10.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1479 -9.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2840 -8.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6940 -8.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0802 -8.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3527 -4.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0919 -2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0717 -3.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7703 -4.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4851 -3.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5054 -2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8067 -2.4470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3932 -2.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2201 -2.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7501 -4.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0325 -5.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
1 9 1 0
4 9 2 0
10 11 2 0
10 12 1 0
5 10 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
13 18 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
19 24 1 0
25 26 1 0
25 27 1 0
22 25 1 0
17 19 1 0
7 14 1 0
28 29 1 0
28 30 1 0
1 28 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
32 37 1 0
32 38 2 0
36 39 1 0
34 40 1 0
31 33 1 0
12 31 1 0
40 41 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: 555.73Molecular Weight (Monoisotopic): 555.3322AlogP: 4.70#Rotatable Bonds: 8Polar Surface Area: 99.15Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.63CX Basic pKa: 8.06CX LogP: 3.56CX LogD: 2.82Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.33Np Likeness Score: -1.67
References 1. Yang X, Li F, Konze KD, Meslamani J, Ma A, Brown PJ, Zhou MM, Arrowsmith CH, Kaniskan HÜ, Vedadi M, Jin J.. (2016) Structure-Activity Relationship Studies for Enhancer of Zeste Homologue 2 (EZH2) and Enhancer of Zeste Homologue 1 (EZH1) Inhibitors., 59 (16): [PMID:27468126 ] [10.1021/acs.jmedchem.6b00855 ]