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2-methyl-4-[7-(4-piperazin-1-ylphenyl)imidazo[1,2-a]pyridin-3-yl]quinoline ID: ALA4740381
PubChem CID: 139326669
Max Phase: Preclinical
Molecular Formula: C27H25N5
Molecular Weight: 419.53
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2ccccc2n1
Standard InChI: InChI=1S/C27H25N5/c1-19-16-24(23-4-2-3-5-25(23)30-19)26-18-29-27-17-21(10-13-32(26)27)20-6-8-22(9-7-20)31-14-11-28-12-15-31/h2-10,13,16-18,28H,11-12,14-15H2,1H3
Standard InChI Key: KVDFCDPSKGACEZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 37 0 0 0 0 0 0 0 0999 V2000
31.4330 -4.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4330 -5.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1424 -5.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1424 -4.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8477 -4.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8476 -5.4527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.6256 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1081 -5.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6257 -4.3835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 -4.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7213 -3.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0091 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2975 -3.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3025 -4.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0153 -4.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5839 -3.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.5810 -2.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8715 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1631 -2.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.1646 -3.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8745 -3.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6204 -6.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9081 -6.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9026 -7.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6079 -8.1529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.3223 -6.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3195 -7.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0194 -8.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7225 -7.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7214 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0210 -6.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1921 -8.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 2 0
2 3 2 0
3 6 1 0
5 4 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 5 2 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
1 10 1 0
13 16 1 0
16 17 1 0
16 21 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
7 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 27 1 0
26 22 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 26 2 0
24 32 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: 419.53Molecular Weight (Monoisotopic): 419.2110AlogP: 4.93#Rotatable Bonds: 3Polar Surface Area: 45.46Molecular Species: BASEHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.88CX LogP: 3.84CX LogD: 2.34Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.45Np Likeness Score: -1.08
References 1. Engers DW,Bollinger SR,Felts AS,Vadukoot AK,Williams CH,Blobaum AL,Lindsley CW,Hong CC,Hopkins CR. (2020) Discovery, synthesis and characterization of a series of 7-aryl-imidazo[1,2-a]pyridine-3-ylquinolines as activin-like kinase (ALK) inhibitors., 30 (18): [PMID:32750526 ] [10.1016/j.bmcl.2020.127418 ]
