7-((1-(2-((2-methylquinolin-4-yl)amino)ethyl)piperidin-4-yl)methoxy)-N-(3-phenylpropyl)quinazolin-4-amine

ID: ALA4096869

PubChem CID: 137653852

Max Phase: Preclinical

Molecular Formula: C35H40N6O

Molecular Weight: 560.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NCCN2CCC(COc3ccc4c(NCCCc5ccccc5)ncnc4c3)CC2)c2ccccc2n1

Standard InChI:  InChI=1S/C35H40N6O/c1-26-22-33(30-11-5-6-12-32(30)40-26)36-18-21-41-19-15-28(16-20-41)24-42-29-13-14-31-34(23-29)38-25-39-35(31)37-17-7-10-27-8-3-2-4-9-27/h2-6,8-9,11-14,22-23,25,28H,7,10,15-21,24H2,1H3,(H,36,40)(H,37,38,39)

Standard InChI Key:  LSTZHFHBQKLOBB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4096869

   ---

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: 560.75

Molecular Weight (Monoisotopic): 560.3264

AlogP: 6.73

#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: 9.16

CX LogP: 5.84

CX LogD: 3.30

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -1.25

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