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1-(4-fluorophenyl)-3-((1S)-(6-methoxyquinolin-4-yl)(8-vinylquinuclidin-2-yl)methyl)urea ID: ALA5074244
PubChem CID: 164670364
Max Phase: Preclinical
Molecular Formula: C27H29FN4O2
Molecular Weight: 460.55
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccnc2ccc(OC)cc12
Standard InChI: InChI=1S/C27H29FN4O2/c1-3-17-16-32-13-11-18(17)14-25(32)26(31-27(33)30-20-6-4-19(28)5-7-20)22-10-12-29-24-9-8-21(34-2)15-23(22)24/h3-10,12,15,17-18,25-26H,1,11,13-14,16H2,2H3,(H2,30,31,33)/t17?,18?,25?,26-/m0/s1
Standard InChI Key: UYPJHWRRPWAFAC-HOCOZBKFSA-N
Molfile:
RDKit 2D
34 38 0 0 0 0 0 0 0 0999 V2000
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40.2031 -4.5034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.2154 -4.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3972 -4.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8723 -3.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3868 -3.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6577 -4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3871 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5807 -4.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5831 -5.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9938 -4.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2866 -4.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9939 -5.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2882 -5.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2857 -6.7839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.9922 -7.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6969 -6.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6939 -5.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2829 -3.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.5753 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3989 -5.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1031 -5.9738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.6872 -2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4955 -2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1069 -6.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8165 -7.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.4011 -7.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.5223 -6.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2274 -7.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9327 -6.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9294 -5.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2148 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5124 -5.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6346 -5.5509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
2 4 1 0
2 5 1 0
3 6 1 0
4 7 1 0
5 8 1 0
6 7 1 0
6 8 1 0
9 10 2 0
10 14 1 0
13 11 1 0
11 12 2 0
12 9 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 13 2 0
12 19 1 0
19 20 1 0
18 21 1 0
21 22 1 1
21 4 1 0
8 23 1 0
23 24 2 0
22 25 1 0
25 26 1 0
25 27 2 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 28 1 0
31 34 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: 460.55Molecular Weight (Monoisotopic): 460.2275AlogP: 5.14#Rotatable Bonds: 6Polar Surface Area: 66.49Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.82CX Basic pKa: 8.47CX LogP: 4.28CX LogD: 3.18Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.50Np Likeness Score: -0.49
References 1. Jin PR, Ta YN, Chen IT, Yu YN, Hsieh HT, Nguyen VT, Hsieh SY, Hsia T, Liu H, Hsu CW, Han JL, Chen Y.. (2021) Cinchona Alkaloid-Inspired Urea-Containing Autophagy Inhibitor Shows Single-Agent Anticancer Efficacy., 64 (19.0): [PMID:34558909 ] [10.1021/acs.jmedchem.1c01036 ]