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1-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]-3-[(3-chlorophenyl)methyl]-2-methylsulfonyl-guanidine ID: ALA5278273
Chembl Id: CHEMBL5278273
Max Phase: Preclinical
Molecular Formula: C25H22Cl3N5O2S
Molecular Weight: 562.91
Associated Items:
Names and Identifiers Canonical SMILES: CS(=O)(=O)/N=C(\NCc1cccc(Cl)c1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C25H22Cl3N5O2S/c1-36(34,35)32-25(29-15-17-3-2-4-21(28)13-17)30-16-22-14-24(18-5-7-19(26)8-6-18)33(31-22)23-11-9-20(27)10-12-23/h2-14H,15-16H2,1H3,(H2,29,30,32)
Standard InChI Key: YQMALIBWCWOFAQ-UHFFFAOYSA-N
Associated Targets(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: 562.91Molecular Weight (Monoisotopic): 561.0560AlogP: 5.69#Rotatable Bonds: 7Polar Surface Area: 88.38Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 5.14CX LogP: 5.35CX LogD: 5.34Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.22Np Likeness Score: -1.47
References 1. Nunettsu Asaba K, Okimura K, Adachi Y, Tokumaru K, Goto Y, Fujii S, Watanabe A, Sakai C, Sakurada E, Amikura K, Aoki T.. (2023) Discovery of orally bioavailable inhibitors of MALT1 with in vivo activity for psoriasis., 82 [PMID:36720321 ] [10.1016/j.bmcl.2023.129155 ]