N-4-(3-phenylpropylamino)-7-(2-(4-(2-(quinolin-4-ylamino)ethyl)piperazin-1-yl)ethoxy)quinazoline

ID: ALA4093953

PubChem CID: 137654953

Max Phase: Preclinical

Molecular Formula: C34H39N7O

Molecular Weight: 561.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCCNc2ncnc3cc(OCCN4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)cc1

Standard InChI:  InChI=1S/C34H39N7O/c1-2-7-27(8-3-1)9-6-15-37-34-30-13-12-28(25-33(30)38-26-39-34)42-24-23-41-21-19-40(20-22-41)18-17-36-32-14-16-35-31-11-5-4-10-29(31)32/h1-5,7-8,10-14,16,25-26H,6,9,15,17-24H2,(H,35,36)(H,37,38,39)

Standard InChI Key:  JUNNJTNUSSIBPJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4093953

   ---

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: 561.73

Molecular Weight (Monoisotopic): 561.3216

AlogP: 5.33

#Rotatable Bonds: 13

Polar Surface Area: 78.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.27

CX LogP: 5.09

CX LogD: 3.92

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.15

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