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(Z)-5-([1,1'-biphenyl]-4-ylmethylene)-3-(2-aminoethyl)-2-thioxothiazolidin-4-one ID: ALA4203370
PubChem CID: 145977770
Max Phase: Preclinical
Molecular Formula: C18H16N2OS2
Molecular Weight: 340.47
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: NCCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
Standard InChI: InChI=1S/C18H16N2OS2/c19-10-11-20-17(21)16(23-18(20)22)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12H,10-11,19H2/b16-12-
Standard InChI Key: SPWUEUZZBGDFKX-VBKFSLOCSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
7.9804 -7.4441 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.5935 -6.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3080 -7.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1364 -8.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3160 -8.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6885 -8.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5073 -6.0716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.0616 -6.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7291 -7.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4828 -7.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9035 -8.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4285 -8.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8410 -8.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6660 -8.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0785 -8.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6660 -9.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8410 -9.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6035 -8.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1910 -9.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 -9.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -8.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 -8.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1910 -8.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 5 1 0
4 6 2 0
2 7 2 0
8 9 1 0
9 10 1 0
3 8 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
12 17 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
18 23 2 0
12 18 1 0
11 15 1 0
5 11 2 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: 340.47Molecular Weight (Monoisotopic): 340.0704AlogP: 3.51#Rotatable Bonds: 4Polar Surface Area: 46.33Molecular Species: BASEHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.14CX LogP: 3.81CX LogD: 2.09Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.68Np Likeness Score: -1.39
References 1. Liang D, Robinson E, Hom K, Yu W, Nguyen N, Li Y, Zong Q, Wilks A, Xue F.. (2018) Structure-based design and biological evaluation of inhibitors of the pseudomonas aeruginosa heme oxygenase (pa-HemO)., 28 (6): [PMID:29459206 ] [10.1016/j.bmcl.2018.02.027 ]