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9-Cyclohexyl-2-(4-ethoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide ID: ALA4557779
PubChem CID: 16667916
Max Phase: Preclinical
Molecular Formula: C20H23N5O3
Molecular Weight: 381.44
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C4CCCCC4)c3n2)cc1
Standard InChI: InChI=1S/C20H23N5O3/c1-2-28-14-10-8-12(9-11-14)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,21,26)(H,23,27)
Standard InChI Key: CAFLSIKIBHRIQN-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
39.7614 -4.8811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.4711 -4.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4683 -3.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.7597 -3.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0534 -4.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0546 -3.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2741 -3.3961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.7904 -4.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2721 -4.7246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.7579 -2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4647 -2.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.0493 -2.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.9733 -4.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.0215 -5.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1759 -4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1759 -5.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8834 -6.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5915 -5.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5875 -4.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8794 -4.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.3003 -6.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.3027 -6.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.0116 -7.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2251 -5.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9737 -6.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5142 -7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3095 -6.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5643 -6.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0
1 2 2 0
2 3 1 0
3 4 2 0
4 6 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 5 1 0
4 10 1 0
10 11 1 0
10 12 2 0
8 13 2 0
9 14 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 15 1 0
2 15 1 0
18 21 1 0
21 22 1 0
22 23 1 0
14 24 1 0
14 28 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 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: 381.44Molecular Weight (Monoisotopic): 381.1801AlogP: 2.79#Rotatable Bonds: 5Polar Surface Area: 115.89Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.26CX Basic pKa: ┄CX LogP: 4.27CX LogD: 4.27Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.70Np Likeness Score: -1.34
References 1. Huang MR, Hsu YL, Lin TC, Cheng TJ, Li LW, Tseng YW, Chou YS, Liu JH, Pan SH, Fang JM, Wong CH.. (2019) Structure-guided development of purine amide, hydroxamate, and amidoxime for the inhibition of non-small cell lung cancer., 181 [PMID:31376567 ] [10.1016/j.ejmech.2019.07.054 ]