N4-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-N2-(3-(pyrrolidin-1-yl)propyl)quinazoline-2,4-diamine

ID: ALA5181017

PubChem CID: 168275635

Max Phase: Preclinical

Molecular Formula: C29H40N6O2

Molecular Weight: 504.68

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc2nc(NCCCN3CCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC

Standard InChI:  InChI=1S/C29H40N6O2/c1-36-26-19-24-25(20-27(26)37-2)32-29(30-13-8-16-34-14-6-7-15-34)33-28(24)31-23-11-17-35(18-12-23)21-22-9-4-3-5-10-22/h3-5,9-10,19-20,23H,6-8,11-18,21H2,1-2H3,(H2,30,31,32,33)

Standard InChI Key:  PIZBQXXOLNPHSO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5181017

    ---

Associated Targets(Human)

KDM1A Tchem LSD1/CoREST complex (418 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 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: 504.68Molecular Weight (Monoisotopic): 504.3213AlogP: 4.62#Rotatable Bonds: 11
Polar Surface Area: 74.78Molecular Species: BASEHBA: 8HBD: 2
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.37CX LogP: 3.56CX LogD: 0.23
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.37Np Likeness Score: -1.23

References

1. Menna M, Fiorentino F, Marrocco B, Lucidi A, Tomassi S, Cilli D, Romanenghi M, Cassandri M, Pomella S, Pezzella M, Del Bufalo D, Zeya Ansari MS, Tomašević N, Mladenović M, Viviano M, Sbardella G, Rota R, Trisciuoglio D, Minucci S, Mattevi A, Rotili D, Mai A..  (2022)  Novel non-covalent LSD1 inhibitors endowed with anticancer effects in leukemia and solid tumor cellular models.,  237  [PMID:35525212] [10.1016/j.ejmech.2022.114410]

Source