5-[2-[1-[2-(3,4-dichlorophenyl)acetyl]azetidin-3-yl]oxyphenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

ID: ALA4777185

PubChem CID: 162642887

Max Phase: Preclinical

Molecular Formula: C30H32Cl2N4O3

Molecular Weight: 567.52

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1

Standard InChI:  InChI=1S/C30H32Cl2N4O3/c31-26-9-8-21(14-27(26)32)15-29(37)36-19-24(20-36)39-28-7-2-1-6-25(28)22-16-23(18-33-17-22)30(38)34-10-5-13-35-11-3-4-12-35/h1-2,6-9,14,16-18,24H,3-5,10-13,15,19-20H2,(H,34,38)

Standard InChI Key:  XBRQQAVKEBTBHO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4777185

    ---

Associated Targets(Human)

SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AGS (1999 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-N87 (850 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 567.52Molecular Weight (Monoisotopic): 566.1851AlogP: 5.10#Rotatable Bonds: 10
Polar Surface Area: 74.77Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.97CX Basic pKa: 9.28CX LogP: 3.98CX LogD: 2.11
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.35Np Likeness Score: -1.29

References

1. Zhang B,Liao L,Wu F,Zhang F,Sun Z,Chen H,Luo C.  (2020)  Synthesis and structure-activity relationship studies of LLY-507 analogues as SMYD2 inhibitors.,  30  (22): [PMID:33011288] [10.1016/j.bmcl.2020.127598]

Source