4-(3-phenylpropyl)-7-((1-(2-((2-(trifluoromethyl)quinolin-4-yl)amino)ethyl)piperidin-4-yl)methoxy)quinazoline

ID: ALA4097823

PubChem CID: 137660629

Max Phase: Preclinical

Molecular Formula: C35H37F3N6O

Molecular Weight: 614.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(NCCN2CCC(COc3ccc4c(NCCCc5ccccc5)ncnc4c3)CC2)c2ccccc2n1

Standard InChI:  InChI=1S/C35H37F3N6O/c36-35(37,38)33-22-32(28-10-4-5-11-30(28)43-33)39-17-20-44-18-14-26(15-19-44)23-45-27-12-13-29-31(21-27)41-24-42-34(29)40-16-6-9-25-7-2-1-3-8-25/h1-5,7-8,10-13,21-22,24,26H,6,9,14-20,23H2,(H,39,43)(H,40,41,42)

Standard InChI Key:  SNCZMKHPBFMXDI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4097823

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 614.72

Molecular Weight (Monoisotopic): 614.2981

AlogP: 7.44

#Rotatable Bonds: 12

Polar Surface Area: 75.20

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.82

CX LogP: 6.98

CX LogD: 5.54

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: -1.28

References

1. Halby L, Menon Y, Rilova E, Pechalrieu D, Masson V, Faux C, Bouhlel MA, David-Cordonnier MH, Novosad N, Aussagues Y, Samson A, Lacroix L, Ausseil F, Fleury L, Guianvarc'h D, Ferroud C, Arimondo PB..  (2017)  Rational Design of Bisubstrate-Type Analogues as Inhibitors of DNA Methyltransferases in Cancer Cells.,  60  (11): [PMID:28463515] [10.1021/acs.jmedchem.7b00176]

Source

Source(1):

• Scientific Literature