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

ID: ALA4104156

PubChem CID: 117967743

Max Phase: Preclinical

Molecular Formula: C35H40N6O

Molecular Weight: 560.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCN1CCC(COc2ccc3c(NCCCc4ccccc4)ncnc3c2)CC1)c1ccnc2ccccc12

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

Standard InChI Key:  SOWGVWVTFSWUFU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4104156

   7-[[1-[2-[methyl(quinolin-4-yl)amino]ethyl]piperidin-4-yl]methoxy]-N-(3-phenylpropyl)quinazolin-4-amine

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: 6.45

#Rotatable Bonds: 12

Polar Surface Area: 66.41

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.17

CX LogP: 6.35

CX LogD: 4.16

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.17

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