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Ethyl 5-((3,4-dimethoxybenzyl)amino)-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate ID: ALA4756773
PubChem CID: 69846684
Max Phase: Preclinical
Molecular Formula: C23H23N5O4
Molecular Weight: 433.47
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccccc3)nc12
Standard InChI: InChI=1S/C23H23N5O4/c1-4-32-22(29)17-14-25-23(24-13-15-10-11-18(30-2)19(12-15)31-3)28-21(17)26-20(27-28)16-8-6-5-7-9-16/h5-12,14H,4,13H2,1-3H3,(H,24,25)
Standard InChI Key: MQJHZMWYWONSIN-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
3.1968 -13.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 -13.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 -13.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6211 -12.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -12.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -12.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3337 -12.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0500 -12.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 -16.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -17.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 -17.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 -15.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 -16.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 -17.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7097 -17.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 -16.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 -15.9278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 -14.9536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 -18.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4909 -18.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 -18.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6338 -18.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3488 -18.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0167 -16.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4307 -17.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2550 -17.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6640 -16.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2428 -15.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4201 -15.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9128 -14.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 -11.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6067 -10.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
4 7 1 0
7 8 1 0
9 10 1 0
10 11 2 0
11 14 1 0
13 12 1 0
12 9 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 13 1 0
12 18 1 0
11 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
16 24 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
18 30 1 0
30 2 1 0
5 31 1 0
31 32 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: 433.47Molecular Weight (Monoisotopic): 433.1750AlogP: 3.60#Rotatable Bonds: 8Polar Surface Area: 99.87Molecular Species: NEUTRALHBA: 9HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.44CX LogD: 4.44Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.42Np Likeness Score: -1.40
References 1. Grieco I,Bissaro M,Tiz DB,Perez DI,Perez C,Martinez A,Redenti S,Mariotto E,Bortolozzi R,Viola G,Cozza G,Spalluto G,Moro S,Federico S. (2021) Developing novel classes of protein kinase CK1δ inhibitors by fusing [1,2,4]triazole with different bicyclic heteroaromatic systems., 216 [PMID:33721670 ] [10.1016/j.ejmech.2021.113331 ]