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Methyl 4-(5-ethoxy-1-methyl-6-(6-(trifluoromethyl)picolinamido)-1H-benzo[d]imidazol-2-yl)-2,2-dimethylbutanoate ID: ALA4750066
PubChem CID: 162651442
Max Phase: Preclinical
Molecular Formula: C24H27F3N4O4
Molecular Weight: 492.50
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1cc2nc(CCC(C)(C)C(=O)OC)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
Standard InChI: InChI=1S/C24H27F3N4O4/c1-6-35-18-13-15-17(31(4)20(29-15)10-11-23(2,3)22(33)34-5)12-16(18)30-21(32)14-8-7-9-19(28-14)24(25,26)27/h7-9,12-13H,6,10-11H2,1-5H3,(H,30,32)
Standard InChI Key: HZWJTPQMGLFQCE-UHFFFAOYSA-N
Molfile:
RDKit 2D
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7.5266 -2.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5255 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2335 -3.2714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9432 -2.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9404 -2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2318 -1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8175 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1101 -2.8614 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8168 -4.0877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1042 -3.6732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.6516 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3586 -2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6528 -4.0867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3612 -4.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3579 -5.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0654 -5.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0614 -4.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7695 -4.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7765 -5.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5571 -5.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0327 -4.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5458 -4.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6496 -5.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9425 -5.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2341 -5.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7917 -3.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8498 -4.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2523 -4.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0695 -4.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4841 -4.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4720 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8857 -4.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0816 -5.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3013 -4.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7160 -5.5595 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
2 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
4 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 19 2 0
18 17 2 0
17 14 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 18 1 0
15 23 1 0
23 24 1 0
24 25 1 0
22 26 1 0
21 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
29 32 1 0
30 33 2 0
30 34 1 0
34 35 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: 492.50Molecular Weight (Monoisotopic): 492.1984AlogP: 4.77#Rotatable Bonds: 8Polar Surface Area: 95.34Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.90CX Basic pKa: 5.56CX LogP: 4.84CX LogD: 4.84Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.46Np Likeness Score: -1.36
References 1. Chen Y,Ning Y,Bai G,Tong L,Zhang T,Zhou J,Zhang H,Xie H,Ding J,Duan W. (2021) Design, Synthesis, and Biological Evaluation of IRAK4-Targeting PROTACs., 12 (1.0): [PMID:33488968 ] [10.1021/acsmedchemlett.0c00474 ]