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5-(2-(1H-indol-4-yl)-6-(1-methyl-1H-pyrazol-5-yl)quinazolin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane ID: ALA5208355
PubChem CID: 168296334
Max Phase: Preclinical
Molecular Formula: C25H22N6O
Molecular Weight: 422.49
Associated Items:
Names and Identifiers Canonical SMILES: Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CC4CC3CO4)c2c1
Standard InChI: InChI=1S/C25H22N6O/c1-30-23(8-10-27-30)15-5-6-22-20(11-15)25(31-13-17-12-16(31)14-32-17)29-24(28-22)19-3-2-4-21-18(19)7-9-26-21/h2-11,16-17,26H,12-14H2,1H3
Standard InChI Key: QMZZDONBTKFKIF-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 38 0 0 0 0 0 0 0 0999 V2000
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3.1844 1.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 2.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 2.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3382 1.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 0.2138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 -1.0160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 -2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 -2.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0610 -2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0610 -1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1517 -2.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2495 0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7979 -0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3886 -1.1857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 -1.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9734 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7979 0.8970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
6 7 1 0
8 7 2 0
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10 9 2 0
10 11 1 0
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12 11 2 0
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26 25 1 0
27 26 2 0
28 27 1 0
28 24 1 0
29 28 1 0
2 30 1 0
30 31 1 0
31 32 2 0
1 32 1 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: 422.49Molecular Weight (Monoisotopic): 422.1855AlogP: 4.16#Rotatable Bonds: 3Polar Surface Area: 71.86Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.53CX LogP: 4.34CX LogD: 4.34Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.47Np Likeness Score: -0.67
References 1. Bin H, Chen P, Wu M, Wang F, Lin G, Pan S, Liu J, Mu B, Nan J, Huang Q, Li L, Yang S.. (2022) Discovery of a potent and highly selective inhibitor of ataxia telangiectasia mutated and Rad3-Related (ATR) kinase: Structural activity relationship and antitumor activity both in vitro and in vivo., 232 [PMID:35183872 ] [10.1016/j.ejmech.2022.114187 ]