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

Alternative Forms

  1. Parent:

    ALA5278273

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Associated Targets(Human)

MALT1 Tchem Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (705 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 562.91Molecular Weight (Monoisotopic): 561.0560AlogP: 5.69#Rotatable Bonds: 7
Polar Surface Area: 88.38Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 5.14CX LogP: 5.35CX LogD: 5.34
Aromatic 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]

Source