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2-(5-chloro-2,4-dimethoxyphenyl)-7-(4-(pyrimidin-5-yl)-1,4-diazepan-1-yl)imidazo[1,2-a]pyridine ID: ALA4514060
PubChem CID: 135335002
Max Phase: Preclinical
Molecular Formula: C24H25ClN6O2
Molecular Weight: 464.96
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(OC)c(-c2cn3ccc(N4CCCN(c5cncnc5)CC4)cc3n2)cc1Cl
Standard InChI: InChI=1S/C24H25ClN6O2/c1-32-22-12-23(33-2)20(25)11-19(22)21-15-31-7-4-17(10-24(31)28-21)29-5-3-6-30(9-8-29)18-13-26-16-27-14-18/h4,7,10-16H,3,5-6,8-9H2,1-2H3
Standard InChI Key: QWVDYHGKYMOQDW-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 37 0 0 0 0 0 0 0 0999 V2000
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39.4749 -9.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9673 -9.6166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.1835 -9.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1860 -10.6981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.9724 -10.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4531 -10.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2691 -10.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6811 -10.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.4975 -10.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9029 -10.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.4859 -9.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6709 -9.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.7185 -10.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.2963 -10.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.8889 -8.8447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
42.2669 -11.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.4498 -11.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0645 -9.4692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.3920 -9.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6087 -9.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1245 -8.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3059 -8.9296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.5230 -8.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7147 -8.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4859 -8.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0835 -8.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2643 -8.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.8478 -8.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2565 -9.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.0744 -9.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 7 1 0
6 4 1 0
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16 17 1 0
14 18 1 0
11 19 1 0
19 20 1 0
21 22 1 0
22 23 1 0
21 24 1 0
23 25 1 0
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25 27 1 0
26 27 1 0
1 21 1 0
25 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
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: 464.96Molecular Weight (Monoisotopic): 464.1728AlogP: 4.18#Rotatable Bonds: 5Polar Surface Area: 68.02Molecular Species: NEUTRALHBA: 8HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.26CX LogP: 3.06CX LogD: 3.06Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.44Np Likeness Score: -1.33
References 1. (2018) Bicyclic compound and use thereof for inhibiting suv39h2,