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2'-Amino-1-ethyl-5'-hydroxy-7-methyl-2,6'-dioxo-8'-phenyl-6'H-spiro[indoline-3,4'-pyrano[3,2-g]chromene]-3'-carbonitrile ID: ALA4513810
PubChem CID: 155539173
Max Phase: Preclinical
Molecular Formula: C29H21N3O5
Molecular Weight: 491.50
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCN1C(=O)C2(C(C#N)=C(N)Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c32)c2cccc(C)c21
Standard InChI: InChI=1S/C29H21N3O5/c1-3-32-25-15(2)8-7-11-17(25)29(28(32)35)18(14-30)27(31)37-22-13-21-23(26(34)24(22)29)19(33)12-20(36-21)16-9-5-4-6-10-16/h4-13,34H,3,31H2,1-2H3
Standard InChI Key: VRWCWJPTPYYPMF-UHFFFAOYSA-N
Molfile:
RDKit 2D
37 42 0 0 0 0 0 0 0 0999 V2000
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20.3232 -28.5553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4542 -27.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4453 -26.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4453 -26.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7359 -25.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0265 -26.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0291 -26.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3212 -25.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3202 -27.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6158 -26.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6183 -26.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9142 -25.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2032 -26.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2007 -26.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9093 -27.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9051 -28.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4941 -25.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4990 -24.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7898 -24.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.0742 -25.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7840 -26.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5127 -28.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1465 -27.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3305 -27.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8798 -28.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2510 -29.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0658 -29.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9039 -28.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1537 -25.7303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8990 -29.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2305 -27.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0188 -27.3800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2676 -27.7432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6891 -28.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4343 -30.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0
24 2 1 0
2 3 1 0
3 1 1 0
8 6 1 0
7 1 1 0
1 4 1 0
4 5 2 0
5 6 1 0
7 8 2 0
8 9 1 0
9 12 2 0
11 10 2 0
10 7 1 0
11 12 1 0
11 16 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
14 18 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 24 1 0
10 30 1 0
5 31 1 0
2 32 1 0
4 33 1 0
33 34 3 0
3 35 2 0
32 36 1 0
29 37 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: 491.50Molecular Weight (Monoisotopic): 491.1481AlogP: 4.21#Rotatable Bonds: 2Polar Surface Area: 129.79Molecular Species: ACIDHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.04CX Basic pKa: 1.09CX LogP: 4.06CX LogD: 2.76Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.43Np Likeness Score: 0.04
References 1. Zhang WH, Chen S, Liu XL, Feng TT, Yang WD, Zhou Y.. (2019) Design, synthesis and evaluation of structurally diverse chrysin-chromene-spirooxindole hybrids as anticancer agents., 27 (22): [PMID:31615696 ] [10.1016/j.bmc.2019.115109 ]