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(E)-N-(6-morpholinobenzo[d]thiazol-2-yl)-2-(4-((2-(benzo[d][1,3]dioxol-5-ylmethyl)thi-azol-4-yl)methoxy)-2-hydroxybenzylidene)hydrazinecarboxamide ID: ALA3330163
PubChem CID: 137100853
Max Phase: Preclinical
Molecular Formula: C31H28N6O6S2
Molecular Weight: 644.74
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(N/N=C/c1ccc(OCc2csc(Cc3ccc4c(c3)OCO4)n2)cc1O)Nc1nc2ccc(N3CCOCC3)cc2s1
Standard InChI: InChI=1S/C31H28N6O6S2/c38-25-14-23(41-16-21-17-44-29(33-21)12-19-1-6-26-27(11-19)43-18-42-26)4-2-20(25)15-32-36-30(39)35-31-34-24-5-3-22(13-28(24)45-31)37-7-9-40-10-8-37/h1-6,11,13-15,17,38H,7-10,12,16,18H2,(H2,34,35,36,39)/b32-15+
Standard InChI Key: ZCAQEVIITQJIIM-VWJSQJICSA-N
Molfile:
RDKit 2D
45 51 0 0 0 0 0 0 0 0999 V2000
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5.6705 -16.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1666 -16.1048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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7.1588 -14.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4638 -15.4312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8682 -14.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6853 -14.7162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4554 -14.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.9069 -14.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3113 -13.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.5230 -11.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3402 -11.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7436 -10.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5588 -10.4418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8067 -9.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1446 -9.1895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.4877 -9.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5825 -9.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1927 -9.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0220 -10.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5722 -10.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9615 -9.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4082 -11.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6336 -11.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6354 -12.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4112 -12.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8887 -11.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2545 -16.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 -15.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 -16.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8377 -17.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5449 -17.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 -17.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
21 22 1 0
19 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 25 2 0
27 30 1 0
30 31 1 0
31 32 2 0
32 36 1 0
35 33 1 0
33 34 2 0
34 31 1 0
35 36 2 0
36 37 1 0
37 38 1 0
38 39 1 0
39 35 1 0
2 40 1 0
40 41 1 0
40 45 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 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: 644.74Molecular Weight (Monoisotopic): 644.1512AlogP: 5.35#Rotatable Bonds: 9Polar Surface Area: 139.66Molecular Species: NEUTRALHBA: 12HBD: 3#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 3#RO5 Violations (Lipinski): 3CX Acidic pKa: 7.42CX Basic pKa: 2.21CX LogP: 5.31CX LogD: 5.03Aromatic Rings: 5Heavy Atoms: 45QED Weighted: 0.14Np Likeness Score: -1.89
References 1. Ma J, Chen D, Lu K, Wang L, Han X, Zhao Y, Gong P.. (2014) Design, synthesis, and structure-activity relationships of novel benzothiazole derivatives bearing the ortho-hydroxy N-carbamoylhydrazone moiety as potent antitumor agents., 86 [PMID:25171780 ] [10.1016/j.ejmech.2014.08.058 ]