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4-tert-butyl-N-(2-methyl-3-(1-methyl-5-(4-(morpholine-4-carbonyl)phenylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)benzamide ID: ALA4076543
PubChem CID: 11852469
Max Phase: Preclinical
Molecular Formula: C35H38N4O4
Molecular Weight: 578.71
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c(=O)n(C)c1
Standard InChI: InChI=1S/C35H38N4O4/c1-23-29(7-6-8-30(23)37-32(40)24-9-13-27(14-10-24)35(2,3)4)26-21-31(34(42)38(5)22-26)36-28-15-11-25(12-16-28)33(41)39-17-19-43-20-18-39/h6-16,21-22,36H,17-20H2,1-5H3,(H,37,40)
Standard InChI Key: FWFBJMDDPDNCHB-UHFFFAOYSA-N
Molfile:
RDKit 2D
43 47 0 0 0 0 0 0 0 0999 V2000
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6.7230 -5.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4326 -4.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4298 -4.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7212 -3.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1329 -3.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8425 -4.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5482 -3.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5455 -2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8313 -2.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1286 -2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2511 -2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8253 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2572 -4.1046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9636 -3.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7188 -2.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 -3.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 -4.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6009 -4.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6680 -4.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3738 -3.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3716 -2.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6576 -2.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9546 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1893 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 -2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 -3.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 -4.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0774 -2.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7870 -2.8675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0737 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 -2.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7711 -1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0607 -2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7866 -3.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4921 -4.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2003 -3.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1985 -2.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4885 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 7 2 0
5 7 1 0
10 13 2 0
11 14 1 0
9 15 1 0
15 16 1 0
6 17 1 0
1 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
16 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
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20 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 20 1 0
24 32 1 0
32 33 1 0
32 34 2 0
29 35 1 0
35 36 1 0
35 37 1 0
35 38 1 0
33 39 1 0
33 43 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 578.71Molecular Weight (Monoisotopic): 578.2893AlogP: 6.13#Rotatable Bonds: 6Polar Surface Area: 92.67Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.17CX LogD: 5.17Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.29Np Likeness Score: -1.38
References 1. Liang Q, Chen Y, Yu K, Chen C, Zhang S, Wang A, Wang W, Wu H, Liu X, Wang B, Wang L, Hu Z, Wang W, Ren T, Zhang S, Liu Q, Yun CH, Liu J.. (2017) Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a highly selective irreversible Bruton's tyrosine kinase (BTK) inhibitor., 131 [PMID:28315597 ] [10.1016/j.ejmech.2017.03.001 ]