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tert-butyl 4-(5,7-dimethoxy-4-oxo-1,4-dihydroquinoline-2-carbonyl)piperazine-1-carboxylate ID: ALA4218784
PubChem CID: 145968488
Max Phase: Preclinical
Molecular Formula: C21H27N3O6
Molecular Weight: 417.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(OC)c2c(=O)cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1
Standard InChI: InChI=1S/C21H27N3O6/c1-21(2,3)30-20(27)24-8-6-23(7-9-24)19(26)15-12-16(25)18-14(22-15)10-13(28-4)11-17(18)29-5/h10-12H,6-9H2,1-5H3,(H,22,25)
Standard InChI Key: RGHTZRXUZTVFAB-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 32 0 0 0 0 0 0 0 0999 V2000
11.8479 -14.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8467 -15.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5548 -16.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5530 -14.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2616 -14.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2650 -15.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9734 -16.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6830 -15.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6797 -14.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9667 -14.4059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9756 -16.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1401 -14.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5553 -16.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8479 -17.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4324 -14.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3861 -14.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0951 -14.8112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3836 -13.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0923 -15.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7972 -16.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5061 -15.6254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5055 -14.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7961 -14.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2135 -16.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2130 -16.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9215 -15.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9204 -17.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9198 -18.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6284 -16.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6250 -17.6687 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
5 10 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
7 11 2 0
1 12 1 0
3 13 1 0
13 14 1 0
12 15 1 0
9 16 1 0
16 17 1 0
16 18 2 0
17 19 1 0
17 23 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
24 26 2 0
25 27 1 0
27 28 1 0
27 29 1 0
27 30 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: 417.46Molecular Weight (Monoisotopic): 417.1900AlogP: 2.24#Rotatable Bonds: 3Polar Surface Area: 101.17Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.81CX Basic pKa: ┄CX LogP: 1.65CX LogD: 1.65Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.82Np Likeness Score: -0.50
References 1. Ling T, Lang W, Feng X, Das S, Maier J, Jeffries C, Shelat A, Rivas F.. (2018) Novel vitexin-inspired scaffold against leukemia., 146 [PMID:29407975 ] [10.1016/j.ejmech.2018.01.004 ]