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US8729061, 18 ID: ALA3649379
Chembl Id: CHEMBL3649379
PubChem CID: 71577476
Max Phase: Preclinical
Molecular Formula: C30H33ClIN3O6S
Molecular Weight: 726.03
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(I)cc2)CC1)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C30H33ClIN3O6S/c1-2-5-23(26(36)28(38)33-20-12-13-20)34-27(37)24-16-21(42(40,41)25-7-4-3-6-22(25)31)17-35(24)29(39)30(14-15-30)18-8-10-19(32)11-9-18/h3-4,6-11,20-21,23-24H,2,5,12-17H2,1H3,(H,33,38)(H,34,37)/t21-,23+,24+/m1/s1
Standard InChI Key: YYVYNDITYXLIBI-NHTMILBNSA-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: 726.03Molecular Weight (Monoisotopic): 725.0823AlogP: 3.55#Rotatable Bonds: 11Polar Surface Area: 129.72Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.66CX Basic pKa: ┄CX LogP: 4.61CX LogD: 4.61Aromatic Rings: 2Heavy Atoms: 42QED Weighted: 0.27Np Likeness Score: -1.04
References 1. (2014) Pyrrolidine derivatives,