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(S)-3-(2-(2',4'-dimethoxybiphenyl-3-ylsulfonamido)-3-oxo-3-(4-pivaloylpiperazin-1-yl)propyl)benzimidamide ID: ALA5180406
Chembl Id: CHEMBL5180406
PubChem CID: 168276737
Max Phase: Preclinical
Molecular Formula: C33H41N5O6S
Molecular Weight: 635.79
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)C(C)(C)C)CC3)c2)c(OC)c1
Standard InChI: InChI=1S/C33H41N5O6S/c1-33(2,3)32(40)38-16-14-37(15-17-38)31(39)28(19-22-8-6-10-24(18-22)30(34)35)36-45(41,42)26-11-7-9-23(20-26)27-13-12-25(43-4)21-29(27)44-5/h6-13,18,20-21,28,36H,14-17,19H2,1-5H3,(H3,34,35)/t28-/m0/s1
Standard InChI Key: PQZAIIPXTKASNQ-NDEPHWFRSA-N
Associated Targets(Human) Associated Targets(non-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: 635.79Molecular Weight (Monoisotopic): 635.2778AlogP: 3.26#Rotatable Bonds: 10Polar Surface Area: 155.12Molecular Species: BASEHBA: 7HBD: 3#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 10.02CX Basic pKa: 11.47CX LogP: 2.90CX LogD: 0.99Aromatic Rings: 3Heavy Atoms: 45QED Weighted: 0.23Np Likeness Score: -0.97
References 1. Pilgram O, Keils A, Benary GE, Müller J, Merkl S, Ngaha S, Huber S, Chevillard F, Harbig A, Magdolen V, Heine A, Böttcher-Friebertshäuser E, Steinmetzer T.. (2022) Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors., 238 [PMID:35635944 ] [10.1016/j.ejmech.2022.114437 ]