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(E)Ethyl 2-cyano-2(3-methyl-1-phenylindeno[2,1-e]pyrazolo[3,4-b]pyrazin-5(1H)-ylidene)acetate ID: ALA2335088
PubChem CID: 71652558
Max Phase: Preclinical
Molecular Formula: C24H17N5O2
Molecular Weight: 407.43
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)/C(C#N)=C1\c2ccccc2-c2nc3c(nc21)c(C)nn3-c1ccccc1
Standard InChI: InChI=1S/C24H17N5O2/c1-3-31-24(30)18(13-25)19-16-11-7-8-12-17(16)21-22(19)26-20-14(2)28-29(23(20)27-21)15-9-5-4-6-10-15/h4-12H,3H2,1-2H3/b19-18+
Standard InChI Key: QWNSDJLCADYPPW-VHEBQXMUSA-N
Molfile:
RDKit 2D
31 35 0 0 0 0 0 0 0 0999 V2000
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13.1625 -3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9079 -4.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4633 -5.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2609 -5.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5209 -4.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9679 -3.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0889 -4.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8199 -3.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0130 -3.7539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5458 -5.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7353 -5.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4682 -4.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6483 -4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3994 -5.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0729 -5.6432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0511 -6.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3217 -6.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3034 -7.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0095 -8.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7313 -7.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7544 -6.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1519 -3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4920 -2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2061 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2052 -1.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9211 -2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9192 -0.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9182 -0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7772 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0621 -1.7739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8 3 1 0
2 1 1 0
1 9 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
8 9 2 0
9 10 1 0
10 13 2 0
12 11 2 0
11 8 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 12 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
16 17 1 0
14 23 1 0
1 24 2 0
24 25 1 0
25 26 1 0
25 27 2 0
26 28 1 0
28 29 1 0
30 31 3 0
24 30 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 407.43Molecular Weight (Monoisotopic): 407.1382AlogP: 3.99#Rotatable Bonds: 3Polar Surface Area: 93.69Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.86CX LogP: 4.12CX LogD: 4.12Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.25Np Likeness Score: -1.09
References 1. El-Emary T, El-Kashef H.. (2013) First synthesis and biological evaluation of indeno[2,1-e]pyrazolo[3,4-b]pyrazin-5-one and related derivatives., 62 [PMID:23416189 ] [10.1016/j.ejmech.2013.01.025 ]
