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SID131422154 ID: ALA2361215
Chembl Id: CHEMBL2361215
PubChem CID: 54626529
Max Phase: Preclinical
Molecular Formula: C29H34FN3O6S
Molecular Weight: 571.67
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
Standard InChI: InChI=1S/C29H34FN3O6S/c1-19-16-33(20(2)18-34)40(36,37)28-13-12-21(24-10-5-6-11-25(24)38-4)14-26(28)39-27(19)17-32(3)29(35)31-23-9-7-8-22(30)15-23/h5-15,19-20,27,34H,16-18H2,1-4H3,(H,31,35)/t19-,20+,27+/m1/s1
Standard InChI Key: CQZLFPGTFMEADG-JVAFGIKQSA-N
Associated Targets(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: 571.67Molecular Weight (Monoisotopic): 571.2152AlogP: 4.43#Rotatable Bonds: 7Polar Surface Area: 108.41Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.88CX Basic pKa: ┄CX LogP: 3.81CX LogD: 3.81Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.43Np Likeness Score: -0.83
References 1. PubChem BioAssay data set,