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3-((3,5-Difluorophenyl)ethynyl)-6-hydroxy-2-phenylbenzofuran-5-carboxylic Acid ID: ALA2316906
PubChem CID: 70981726
Max Phase: Preclinical
Molecular Formula: C23H12F2O4
Molecular Weight: 390.34
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1cc2c(C#Cc3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
Standard InChI: InChI=1S/C23H12F2O4/c24-15-8-13(9-16(25)10-15)6-7-17-18-11-19(23(27)28)20(26)12-21(18)29-22(17)14-4-2-1-3-5-14/h1-5,8-12,26H,(H,27,28)
Standard InChI Key: QRYRNLXHTNVLET-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
24.8541 -10.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6695 -10.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8505 -8.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4473 -9.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6691 -8.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0781 -9.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8793 -9.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9656 -8.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2176 -8.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6746 -8.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3823 -8.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0898 -8.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0908 -7.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3784 -6.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6738 -7.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4862 -9.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0909 -10.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6301 -9.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4446 -10.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6274 -10.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8534 -11.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6978 -10.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5254 -11.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1316 -12.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9099 -12.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0788 -11.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4713 -10.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8552 -11.0345 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
28.9607 -13.1440 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 6 1 0
5 3 1 0
3 4 2 0
4 1 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 5 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
8 10 1 0
7 16 1 0
16 17 3 0
4 18 1 0
19 20 1 0
19 21 2 0
1 19 1 0
17 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 22 1 0
26 28 1 0
24 29 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
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: 390.34Molecular Weight (Monoisotopic): 390.0704AlogP: 5.18#Rotatable Bonds: 2Polar Surface Area: 70.67Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.35CX Basic pKa: ┄CX LogP: 6.11CX LogD: 2.70Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.46Np Likeness Score: -0.14
References 1. He Y, Xu J, Yu ZH, Gunawan AM, Wu L, Wang L, Zhang ZY.. (2013) Discovery and evaluation of novel inhibitors of mycobacterium protein tyrosine phosphatase B from the 6-Hydroxy-benzofuran-5-carboxylic acid scaffold., 56 (3): [PMID:23305444 ] [10.1021/jm301781p ] 2. He Y, Liu S, Menon A, Stanford S, Oppong E, Gunawan AM, Wu L, Wu DJ, Barrios AM, Bottini N, Cato AC, Zhang ZY.. (2013) A potent and selective small-molecule inhibitor for the lymphoid-specific tyrosine phosphatase (LYP), a target associated with autoimmune diseases., 56 (12): [PMID:23713581 ] [10.1021/jm400248c ]
