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[2-oxo-3-(2-phenylethyl)-1,3-benzoxazol-4-yl]-2-methylbenzenesulfonate ID: ALA4790748
PubChem CID: 162671744
Max Phase: Preclinical
Molecular Formula: C22H19NO5S
Molecular Weight: 409.46
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccccc1S(=O)(=O)Oc1cccc2oc(=O)n(CCc3ccccc3)c12
Standard InChI: InChI=1S/C22H19NO5S/c1-16-8-5-6-13-20(16)29(25,26)28-19-12-7-11-18-21(19)23(22(24)27-18)15-14-17-9-3-2-4-10-17/h2-13H,14-15H2,1H3
Standard InChI Key: HLMWLMYFYJULIT-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
5.2107 -6.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8022 -5.6359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 -6.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8050 -3.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 -4.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2328 -3.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2331 -3.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0239 -4.2443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5124 -3.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0235 -2.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 -5.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 -5.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0923 -4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -3.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 -4.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -5.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 -5.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3843 -6.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3378 -3.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0157 -5.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7263 -5.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7182 -6.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9984 -6.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9899 -7.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7011 -7.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4224 -7.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4274 -6.7264 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 9 2 0
8 7 2 0
7 4 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 8 1 0
6 13 1 0
13 2 1 0
2 14 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
19 20 1 0
11 21 2 0
10 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 24 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 409.46Molecular Weight (Monoisotopic): 409.0984AlogP: 3.91#Rotatable Bonds: 6Polar Surface Area: 78.51Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.94CX LogD: 4.94Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.45Np Likeness Score: -1.07
References 1. Tang L,Gao XH,Zhao B,Luo JR,Shi XY,Ge R,Ban SR,Li QS. (2020) Design and synthesis of new disubstituted benzoxazolone derivatives that act as iNOS inhibitors with potent anti-inflammatory activity against LPS-induced acute lung injury (ALI)., 28 (21.0): [PMID:33065432 ] [10.1016/j.bmc.2020.115733 ]