7-(3-((2-(quinolin-4-ylamino)ethyl)amino)propyloxy)-4-((3-phenylpropyl)amino)quinazoline

ID: ALA4104103

PubChem CID: 117967641

Max Phase: Preclinical

Molecular Formula: C31H34N6O

Molecular Weight: 506.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCCNc2ncnc3cc(OCCCNCCNc4ccnc5ccccc45)ccc23)cc1

Standard InChI:  InChI=1S/C31H34N6O/c1-2-8-24(9-3-1)10-6-17-35-31-27-14-13-25(22-30(27)36-23-37-31)38-21-7-16-32-19-20-34-29-15-18-33-28-12-5-4-11-26(28)29/h1-5,8-9,11-15,18,22-23,32H,6-7,10,16-17,19-21H2,(H,33,34)(H,35,36,37)

Standard InChI Key:  FLTPDIVZQQJCNC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4104103

   7-(3-((2-(Quinolin-4-ylamino)ethyl)amino)propyloxy)-4-((3-phenylpropyl)amino)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: 506.65

Molecular Weight (Monoisotopic): 506.2794

AlogP: 5.69

#Rotatable Bonds: 14

Polar Surface Area: 83.99

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.42

CX LogP: 4.92

CX LogD: 2.25

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -0.95

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