The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
2-cyclohexyl-N-(3-fluoro-4-((6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-yl)amino)phenyl)-2-(1-oxoisoindolin-2-yl)acetamide ID: ALA4538066
PubChem CID: 146180716
Max Phase: Preclinical
Molecular Formula: C38H43FN6O4
Molecular Weight: 666.80
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2c(Nc3ccc(NC(=O)C(C4CCCCC4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
Standard InChI: InChI=1S/C38H43FN6O4/c1-44-16-14-24(15-17-44)22-49-34-20-32-29(19-33(34)48-2)36(41-23-40-32)43-31-13-12-27(18-30(31)39)42-37(46)35(25-8-4-3-5-9-25)45-21-26-10-6-7-11-28(26)38(45)47/h6-7,10-13,18-20,23-25,35H,3-5,8-9,14-17,21-22H2,1-2H3,(H,42,46)(H,40,41,43)
Standard InChI Key: FLVCKZUYPARMGK-UHFFFAOYSA-N
Molfile:
RDKit 2D
49 55 0 0 0 0 0 0 0 0999 V2000
18.0965 -9.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0953 -10.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8075 -11.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8057 -9.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5143 -9.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5151 -10.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2278 -11.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9401 -10.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9354 -9.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.2222 -9.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3832 -11.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6717 -10.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9595 -11.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2508 -10.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5407 -11.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5358 -12.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2472 -12.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9634 -12.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8263 -12.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3845 -9.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3844 -8.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2178 -8.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9275 -8.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6369 -8.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3461 -8.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3422 -7.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6232 -7.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9170 -7.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2007 -7.1233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
23.0513 -7.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7658 -7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4750 -7.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7713 -8.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1854 -7.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4695 -6.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.1262 -5.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7999 -5.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0471 -5.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8703 -5.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2778 -4.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8591 -3.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0328 -3.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6332 -4.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9763 -5.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1877 -8.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8982 -8.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6097 -8.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6062 -7.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8912 -7.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
2 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 18 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
1 20 1 0
20 21 1 0
10 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 23 1 0
28 29 1 0
26 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
32 34 1 0
32 35 1 0
35 36 1 0
36 39 1 0
38 37 1 0
37 35 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 38 1 0
37 44 2 0
34 45 1 0
34 49 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 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: 666.80Molecular Weight (Monoisotopic): 666.3330AlogP: 6.79#Rotatable Bonds: 10Polar Surface Area: 108.92Molecular Species: BASEHBA: 8HBD: 2#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.46CX Basic pKa: 9.13CX LogP: 6.06CX LogD: 4.33Aromatic Rings: 4Heavy Atoms: 49QED Weighted: 0.19Np Likeness Score: -1.02
References 1. Li Q, Zhang T, Li S, Tong L, Li J, Su Z, Feng F, Sun D, Tong Y, Wang X, Zhao Z, Zhu L, Ding J, Li H, Xie H, Xu Y.. (2019) Discovery of Potent and Noncovalent Reversible EGFR Kinase Inhibitors of EGFRL858R/T790M/C797S ., 10 (6): [PMID:31223440 ] [10.1021/acsmedchemlett.8b00564 ]