4-((3-phenylpropyl)amino)-7-((1-(2-(6,7-dihydroxyquinolin-4-ylamino)ethyl)piperidin-4-yl)methoxy)quinazoline

ID: ALA4092207

PubChem CID: 137653196

Max Phase: Preclinical

Molecular Formula: C34H38N6O3

Molecular Weight: 578.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc2nccc(NCCN3CCC(COc4ccc5c(NCCCc6ccccc6)ncnc5c4)CC3)c2cc1O

Standard InChI:  InChI=1S/C34H38N6O3/c41-32-20-28-29(10-14-35-31(28)21-33(32)42)36-15-18-40-16-11-25(12-17-40)22-43-26-8-9-27-30(19-26)38-23-39-34(27)37-13-4-7-24-5-2-1-3-6-24/h1-3,5-6,8-10,14,19-21,23,25,41-42H,4,7,11-13,15-18,22H2,(H,35,36)(H,37,38,39)

Standard InChI Key:  WPQRJAJQHYUQLF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4092207

   ---

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: 578.72

Molecular Weight (Monoisotopic): 578.3005

AlogP: 5.84

#Rotatable Bonds: 12

Polar Surface Area: 115.66

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.54

CX Basic pKa: 11.89

CX LogP: 3.11

CX LogD: 2.54

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: -0.90

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