trans-N-(piperidin-4-ylmethyl)-2-(1-((3-(trifluoromethyl)phenyl)sulfonyl)indolin-5-yl)cyclopropanamine

ID: ALA5196564

Chembl Id: CHEMBL5196564

PubChem CID: 132240732

Max Phase: Preclinical

Molecular Formula: C24H28F3N3O2S

Molecular Weight: 479.57

Associated Items:

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21

Standard InChI:  InChI=1S/C24H28F3N3O2S/c25-24(26,27)19-2-1-3-20(13-19)33(31,32)30-11-8-18-12-17(4-5-23(18)30)21-14-22(21)29-15-16-6-9-28-10-7-16/h1-5,12-13,16,21-22,28-29H,6-11,14-15H2

Standard InChI Key:  CYKMLEAXZTXYLL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5196564

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Associated Targets(Human)

KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM1B Tbio Lysine-specific histone demethylase 1B (147 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAOA Tclin Monoamine oxidase A (11911 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAOB Tclin Monoamine oxidase B (8835 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: 479.57Molecular Weight (Monoisotopic): 479.1854AlogP: 3.90#Rotatable Bonds: 6
Polar Surface Area: 61.44Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.57CX LogP: 3.50CX LogD: -1.89
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.66Np Likeness Score: -1.35

References

1. Li C, Su M, Zhu W, Kan W, Ge T, Xu G, Wang S, Sheng L, Gao F, Ye Y, Wang J, Zhou Y, Li J, Liu H..  (2022)  Structure-Activity Relationship Study of Indolin-5-yl-cyclopropanamine Derivatives as Selective Lysine Specific Demethylase 1 (LSD1) Inhibitors.,  65  (5.0): [PMID:35200034] [10.1021/acs.jmedchem.1c02156]

Source