4-(2-(4-methoxyphenyl)ethylamino)-7-((1-(2-(quinolin-4-ylamino)ethyl)piperidin-4-yl)methoxy)quinazoline

ID: ALA4096752

PubChem CID: 117967691

Max Phase: Preclinical

Molecular Formula: C34H38N6O2

Molecular Weight: 562.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1

Standard InChI:  InChI=1S/C34H38N6O2/c1-41-27-8-6-25(7-9-27)12-16-37-34-30-11-10-28(22-33(30)38-24-39-34)42-23-26-14-19-40(20-15-26)21-18-36-32-13-17-35-31-5-3-2-4-29(31)32/h2-11,13,17,22,24,26H,12,14-16,18-21,23H2,1H3,(H,35,36)(H,37,38,39)

Standard InChI Key:  ZNPPSNWPCNBCFU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4096752

   N-[2-(4-methoxyphenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]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: 562.72

Molecular Weight (Monoisotopic): 562.3056

AlogP: 6.04

#Rotatable Bonds: 12

Polar Surface Area: 84.43

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.00

CX LogP: 5.11

CX LogD: 3.06

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.14

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