N2-Butyl-6,7-dimethoxy-N4-(1-methylpiperidin-4-yl)-N2-propylquinazoline-2,4-diamine

ID: ALA4101782

PubChem CID: 137661488

Max Phase: Preclinical

Molecular Formula: C23H37N5O2

Molecular Weight: 415.58

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCN(CCC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1

Standard InChI:  InChI=1S/C23H37N5O2/c1-6-8-12-28(11-7-2)23-25-19-16-21(30-5)20(29-4)15-18(19)22(26-23)24-17-9-13-27(3)14-10-17/h15-17H,6-14H2,1-5H3,(H,24,25,26)

Standard InChI Key:  XZUWJVJVVBARGQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.4405   -4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5620   -4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2760   -5.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0263   -5.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -5.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6108   -5.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -5.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4101782

    ---

Associated Targets(Human)

EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 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: Small moleculeTopical: 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: 415.58Molecular Weight (Monoisotopic): 415.2947AlogP: 4.17#Rotatable Bonds: 10
Polar Surface Area: 62.75Molecular Species: BASEHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.77CX LogP: 4.19CX LogD: 2.67
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.62Np Likeness Score: -1.02

References

1. Xiong Y, Li F, Babault N, Wu H, Dong A, Zeng H, Chen X, Arrowsmith CH, Brown PJ, Liu J, Vedadi M, Jin J..  (2017)  Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.,  25  (16): [PMID:28662962] [10.1016/j.bmc.2017.06.021]

Source