4-([1,1'-biphenyl]-4-ylmethylamino)-7-((1-(2-(quinolin-4-ylamino)ethyl)piperidin-4-yl)methoxy)quinazoline

ID: ALA4099197

PubChem CID: 117968550

Max Phase: Preclinical

Molecular Formula: C38H38N6O

Molecular Weight: 594.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2ccc(CNc3ncnc4cc(OCC5CCN(CCNc6ccnc7ccccc67)CC5)ccc34)cc2)cc1

Standard InChI:  InChI=1S/C38H38N6O/c1-2-6-30(7-3-1)31-12-10-28(11-13-31)25-41-38-34-15-14-32(24-37(34)42-27-43-38)45-26-29-17-21-44(22-18-29)23-20-40-36-16-19-39-35-9-5-4-8-33(35)36/h1-16,19,24,27,29H,17-18,20-23,25-26H2,(H,39,40)(H,41,42,43)

Standard InChI Key:  GPQPTJSUKRSGBL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4099197

   4-([1,1'-Biphenyl]-4-ylmethylamino)-7-((1-(2-(quinolin-4-ylamino)ethyl) piperidin-4-yl)methoxy)quinazoline

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: 594.76

Molecular Weight (Monoisotopic): 594.3107

AlogP: 7.66

#Rotatable Bonds: 11

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: 9.00

CX LogP: 6.63

CX LogD: 4.57

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.16

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