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4-(N-([1,1'-biphenyl]-4-ylmethyl)-2-(N,4-dimethylphenylsulfonamido)acetamido)-2-hydroxybenzoic acid ID: ALA5279594
Max Phase: Preclinical
Molecular Formula: C30H28N2O6S
Molecular Weight: 544.63
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
Standard InChI: InChI=1S/C30H28N2O6S/c1-21-8-15-26(16-9-21)39(37,38)31(2)20-29(34)32(25-14-17-27(30(35)36)28(33)18-25)19-22-10-12-24(13-11-22)23-6-4-3-5-7-23/h3-18,33H,19-20H2,1-2H3,(H,35,36)
Standard InChI Key: DJKGLKUCCOIDET-UHFFFAOYSA-N
Molfile:
RDKit 2D
39 42 0 0 0 0 0 0 0 0999 V2000
1.7221 0.1241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -0.5890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 0.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 -1.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4136 -1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 -2.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 -1.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 -3.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1269 -3.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 -0.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 -1.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 -1.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 -1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 -0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 -0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7099 0.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 0.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1285 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5640 2.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 3.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9797 1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
5 10 1 0
10 11 1 0
10 12 2 0
6 13 1 0
8 14 1 0
14 15 1 0
15 16 1 0
15 17 2 0
16 18 1 0
18 2 1 0
18 19 1 0
2 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 20 1 0
23 26 1 0
14 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 28 1 0
31 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 34 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 544.63Molecular Weight (Monoisotopic): 544.1668AlogP: 4.92#Rotatable Bonds: 9Polar Surface Area: 115.22Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 2.85CX Basic pKa: ┄CX LogP: 5.69CX LogD: 2.20Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.31Np Likeness Score: -1.27
References 1. Huang Q, Zhong Y, Dong H, Zheng Q, Shi S, Zhu K, Qu X, Hu W, Zhang X, Wang Y.. (2020) Revisiting signal transducer and activator of transcription 3 (STAT3) as an anticancer target and its inhibitor discovery: Where are we and where should we go?, 187 [PMID:31810784 ] [10.1016/j.ejmech.2019.111922 ]