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5-(4-(((6-Acrylamido-4-((3-chloro-4-((2-fluorobenzyl)oxy)phenyl)amino)quinazolin-7-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)-N-hydroxypentanamide ID: ALA4758761
PubChem CID: 162657948
Max Phase: Preclinical
Molecular Formula: C32H30ClFN8O5
Molecular Weight: 661.09
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1
Standard InChI: InChI=1S/C32H30ClFN8O5/c1-2-30(43)38-27-14-24-26(15-29(27)47-18-23-16-42(41-39-23)11-4-3-8-31(44)40-45)35-19-36-32(24)37-22-9-10-28(25(33)13-22)46-17-20-6-5-7-21(34)12-20/h2,5-7,9-10,12-16,19,45H,1,3-4,8,11,17-18H2,(H,38,43)(H,40,44)(H,35,36,37)
Standard InChI Key: SSAKQDBVDKDWIF-UHFFFAOYSA-N
Molfile:
RDKit 2D
47 51 0 0 0 0 0 0 0 0999 V2000
34.8504 -20.0156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.5667 -19.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5639 -18.7717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.8485 -18.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1355 -19.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1378 -18.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4251 -18.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7097 -18.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7114 -19.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4246 -20.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8450 -17.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9951 -18.3632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9978 -20.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2823 -19.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5689 -20.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9950 -17.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2804 -17.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.7094 -17.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7092 -16.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8158 -19.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2652 -20.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.6794 -21.0176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.4860 -20.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4445 -20.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9611 -20.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1404 -20.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6571 -21.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8364 -21.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3489 -22.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.4991 -20.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5282 -21.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.5577 -17.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2734 -17.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9856 -17.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9826 -16.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2612 -15.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5520 -16.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6989 -15.8755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.4115 -16.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1237 -15.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8384 -16.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5501 -15.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5459 -15.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8241 -14.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1154 -15.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7058 -17.5278 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
41.2667 -16.2735 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0
1 2 2 0
2 3 1 0
3 4 2 0
4 6 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 5 2 0
4 11 1 0
8 12 1 0
9 13 1 0
13 14 1 0
14 15 1 0
12 16 1 0
16 17 2 0
16 18 1 0
18 19 2 0
15 20 2 0
20 21 1 0
21 22 1 0
22 23 2 0
23 15 1 0
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 2 0
29 31 1 0
11 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 32 1 0
35 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 40 1 0
34 46 1 0
42 47 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: 661.09Molecular Weight (Monoisotopic): 660.2012AlogP: 5.72#Rotatable Bonds: 15Polar Surface Area: 165.41Molecular Species: NEUTRALHBA: 11HBD: 4#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 4#RO5 Violations (Lipinski): 3CX Acidic pKa: 8.91CX Basic pKa: 4.86CX LogP: 5.10CX LogD: 5.09Aromatic Rings: 5Heavy Atoms: 47QED Weighted: 0.05Np Likeness Score: -1.57
References 1. Zhao L,Fan T,Shi Z,Ding C,Zhang C,Yuan Z,Sun Q,Tan C,Chu B,Jiang Y. (2021) Design, synthesis and evaluation of novel ErbB/HDAC multitargeted inhibitors with selectivity in EGFR mutant cell lines., 213 [PMID:33493830 ] [10.1016/j.ejmech.2021.113173 ]