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3-(benzo[d]thiazol-2-yl)-1,6-dibutylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione ID: ALA1098932
PubChem CID: 46175154
Max Phase: Preclinical
Molecular Formula: C20H22N6O2S
Molecular Weight: 410.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCn1nc(-c2nc3ccccc3s2)nc2c(=O)n(CCCC)c(=O)nc1-2
Standard InChI: InChI=1S/C20H22N6O2S/c1-3-5-11-25-19(27)15-17(23-20(25)28)26(12-6-4-2)24-16(22-15)18-21-13-9-7-8-10-14(13)29-18/h7-10H,3-6,11-12H2,1-2H3
Standard InChI Key: NEUMCLSLBVOJBP-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
14.6449 -5.7227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.3118 -6.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0596 -6.9915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2346 -6.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9783 -6.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6837 -7.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8764 -7.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6201 -6.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1710 -6.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6021 -6.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0277 -4.9666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0266 -5.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7396 -4.5539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4550 -4.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4557 -5.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1710 -6.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8861 -5.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8813 -4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1654 -4.5488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5932 -4.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1728 -7.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7371 -3.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4504 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4479 -2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1611 -2.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6054 -7.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3214 -7.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3246 -8.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7414 -6.2069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13 11 1 0
1 5 1 0
6 7 1 0
14 15 1 0
7 8 2 0
15 16 1 0
8 9 1 0
16 17 1 0
5 9 2 0
17 18 1 0
4 6 2 0
18 19 1 0
19 14 2 0
18 20 2 0
1 2 1 0
16 21 2 0
17 10 1 0
2 3 2 0
13 22 1 0
11 12 2 0
22 23 1 0
3 4 1 0
23 24 1 0
12 2 1 0
12 29 1 0
24 25 1 0
29 15 2 0
10 26 1 0
4 5 1 0
26 27 1 0
14 13 1 0
27 28 1 0
M END Associated Targets(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: 410.50Molecular Weight (Monoisotopic): 410.1525AlogP: 3.18#Rotatable Bonds: 7Polar Surface Area: 95.56Molecular Species: NEUTRALHBA: 9HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 2.15CX LogP: 3.95CX LogD: 3.95Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.46Np Likeness Score: -1.58
References 1. Zhou Y, Liu G, Chen J, Reddy PS, Yoon IS, Zhang M, Zhang B, Barber JR, Ng SC.. (2009) Pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione derivatives: their cytoprotection effect from rotenone toxicity and preliminary DMPK properties., 19 (21): [PMID:19786349 ] [10.1016/j.bmcl.2009.09.021 ]