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4-(2-(4-aminophenylamino)thiazol-4-yl)benzene-1,2-diol ID: ALA3112623
PubChem CID: 1075899
Max Phase: Preclinical
Molecular Formula: C15H13N3O2S
Molecular Weight: 299.36
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
Standard InChI: InChI=1S/C15H13N3O2S/c16-10-2-4-11(5-3-10)17-15-18-12(8-21-15)9-1-6-13(19)14(20)7-9/h1-8,19-20H,16H2,(H,17,18)
Standard InChI Key: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Molfile:
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
14.0210 -22.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8449 -22.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2561 -21.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8444 -20.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0173 -20.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6099 -21.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2562 -20.2067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0819 -20.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6083 -23.0619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5725 -20.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3576 -20.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3561 -19.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5704 -19.5357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.0791 -21.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0972 -21.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8210 -22.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5272 -21.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5050 -20.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7807 -20.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2087 -20.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2524 -22.1977 0.0000 O 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
1 9 1 0
12 13 1 0
10 11 1 0
8 10 2 0
11 12 2 0
13 8 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
11 14 1 0
18 20 1 0
17 21 1 0
M END Associated Targets(Human) 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
Calculated Properties Molecular Weight: 299.36Molecular Weight (Monoisotopic): 299.0728AlogP: 3.55#Rotatable Bonds: 3Polar Surface Area: 91.40Molecular Species: NEUTRALHBA: 6HBD: 4#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.87CX Basic pKa: 4.89CX LogP: 3.35CX LogD: 3.34Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.44Np Likeness Score: -1.04
References 1. Johnson SM, Sharif O, Mak PA, Wang HT, Engels IH, Brinker A, Schultz PG, Horwich AL, Chapman E.. (2014) A biochemical screen for GroEL/GroES inhibitors., 24 (3): [PMID:24418775 ] [10.1016/j.bmcl.2013.12.100 ] 2. Abdeen S, Salim N, Mammadova N, Summers CM, Frankson R, Ambrose AJ, Anderson GG, Schultz PG, Horwich AL, Chapman E, Johnson SM.. (2016) GroEL/ES inhibitors as potential antibiotics., 26 (13): [PMID:27184767 ] [10.1016/j.bmcl.2016.04.089 ]