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

ID: ALA4089049

PubChem CID: 117967582

Max Phase: Preclinical

Molecular Formula: C33H37N7O

Molecular Weight: 547.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(CCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1

Standard InChI:  InChI=1S/C33H37N7O/c34-26-7-5-24(6-8-26)11-15-37-33-29-10-9-27(21-32(29)38-23-39-33)41-22-25-13-18-40(19-14-25)20-17-36-31-12-16-35-30-4-2-1-3-28(30)31/h1-10,12,16,21,23,25H,11,13-15,17-20,22,34H2,(H,35,36)(H,37,38,39)

Standard InChI Key:  KYZIKYXSTQGCJX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4089049

   N-[2-(4-aminophenyl)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: 547.71

Molecular Weight (Monoisotopic): 547.3060

AlogP: 5.62

#Rotatable Bonds: 11

Polar Surface Area: 101.22

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.00

CX LogP: 4.44

CX LogD: 2.39

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.16

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