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N-(1-(6-chloro-7-iodo-4-oxo-1,4-dihydroquinoline-2-carbonyl)piperidin-4-yl)acrylamide ID: ALA5281410
Max Phase: Preclinical
Molecular Formula: C18H17ClIN3O3
Molecular Weight: 485.71
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=CC(=O)NC1CCN(C(=O)c2cc(=O)c3cc(Cl)c(I)cc3[nH]2)CC1
Standard InChI: InChI=1S/C18H17ClIN3O3/c1-2-17(25)21-10-3-5-23(6-4-10)18(26)15-9-16(24)11-7-12(19)13(20)8-14(11)22-15/h2,7-10H,1,3-6H2,(H,21,25)(H,22,24)
Standard InChI Key: OHWMUGITLKWUAO-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
-4.6527 0.8225 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2205 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 -0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2205 -0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 -0.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 -0.8336 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 -0.8387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7907 1.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3430 -1.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 -0.4058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 -0.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 0.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2257 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 -0.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 2 0
4 3 1 0
4 5 2 0
5 6 1 0
2 7 1 0
7 6 2 0
8 7 1 0
5 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
4 12 1 0
13 12 2 0
10 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
16 21 1 0
19 22 1 0
23 22 1 0
24 23 1 0
25 24 2 0
23 26 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 485.71Molecular Weight (Monoisotopic): 485.0003AlogP: 2.69#Rotatable Bonds: 3Polar Surface Area: 82.27Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.77CX Basic pKa: 0.02CX LogP: 2.54CX LogD: 2.54Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.52Np Likeness Score: -0.94
References 1. Cheng R, Lv X, Bu H, Xu Q, Wu J, Xie K, Tang J, Wang L, Zhuang J, Zhang Y, Zhang Y, Yan C, Lai Y.. (2022) Design, synthesis, and evaluation of 4(1H)-quinolinone and urea derivatives as KRASG12C inhibitors with potent antitumor activity against KRAS-mutant non-small cell lung cancer., 244 [PMID:36228411 ] [10.1016/j.ejmech.2022.114808 ]