7-(3-((2-(N4-(1-methoxymethyl)cytosinyl)ethyl)amino)propyloxy)-4-((3-phenylpropyl)amino)quinazoline

ID: ALA4102557

PubChem CID: 137657832

Max Phase: Preclinical

Molecular Formula: C28H35N7O3

Molecular Weight: 517.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCn1ccc(NCCNCCCOc2ccc3c(NCCCc4ccccc4)ncnc3c2)nc1=O

Standard InChI:  InChI=1S/C28H35N7O3/c1-37-21-35-17-12-26(34-28(35)36)30-16-15-29-13-6-18-38-23-10-11-24-25(19-23)32-20-33-27(24)31-14-5-9-22-7-3-2-4-8-22/h2-4,7-8,10-12,17,19-20,29H,5-6,9,13-16,18,21H2,1H3,(H,30,34,36)(H,31,32,33)

Standard InChI Key:  YCAUOINWAVXVHZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 29 30  2  0
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 31 32  1  0
 32 33  1  0
 33 34  2  0
 31 35  2  0
 32 36  1  0
 36 37  1  0
 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4102557

   ---

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: 517.63

Molecular Weight (Monoisotopic): 517.2801

AlogP: 3.31

#Rotatable Bonds: 16

Polar Surface Area: 115.22

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.67

CX LogP: 2.64

CX LogD: 1.35

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.99

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