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(Z)-ethyl 3-(4-(4-(3-((4-(2-(diethylamino)ethylcarbamoyl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2-oxoindolin-5-yl)thiazol-2-yl)phenyl)propanoate ID: ALA3732718
PubChem CID: 117622452
Max Phase: Preclinical
Molecular Formula: C36H41N5O4S
Molecular Weight: 639.82
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)CCc1ccc(-c2nc(-c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)NCCN(CC)CC)c3C)C(=O)N4)cs2)cc1
Standard InChI: InChI=1S/C36H41N5O4S/c1-6-41(7-2)18-17-37-35(44)33-22(4)30(38-23(33)5)20-28-27-19-26(14-15-29(27)39-34(28)43)31-21-46-36(40-31)25-12-9-24(10-13-25)11-16-32(42)45-8-3/h9-10,12-15,19-21,38H,6-8,11,16-18H2,1-5H3,(H,37,44)(H,39,43)/b28-20-
Standard InChI Key: NQPCRSCXFVREFI-RRAHZORUSA-N
Molfile:
RDKit 2D
46 50 0 0 0 0 0 0 0 0999 V2000
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2449 4.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7359 4.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0412 2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 2.9756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2259 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 1.9836 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9669 0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8393 4.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0560 5.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7704 7.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2699 7.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0549 6.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3406 4.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6433 5.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1353 2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7457 5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3820 6.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2119 4.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2234 6.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6896 5.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7011 6.8180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1673 6.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2492 8.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0589 9.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9761 7.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9874 8.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4877 8.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2052 9.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7055 10.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5789 10.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4230 11.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6226 11.3502 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 1 0
8 9 1 0
9 5 1 0
8 10 2 0
9 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 12 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 17 2 0
1 17 1 0
19 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 22 1 0
13 28 1 0
15 29 1 0
14 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
36 39 1 0
25 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
43 45 1 0
45 46 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: 639.82Molecular Weight (Monoisotopic): 639.2879AlogP: 6.48#Rotatable Bonds: 13Polar Surface Area: 116.42Molecular Species: BASEHBA: 7HBD: 3#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.09CX Basic pKa: 9.04CX LogP: 6.09CX LogD: 4.44Aromatic Rings: 4Heavy Atoms: 46QED Weighted: 0.11Np Likeness Score: -1.04
References 1. (2014) 3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer, 2. (2019) 3-(aryl or heteroaryl) methyleneindolin-2-one derivatives as inhibitors of cancer stem cell pathway kinases for the treatment of cancer,