N1-(naphthalen-1-yl)-N2-(7-((1-(2-(quinolin-4-ylamino)ethyl)piperidin-4-yl)methoxy)quinazolin-4-yl)ethane-1,2-diamine

ID: ALA4091463

PubChem CID: 117976176

Max Phase: Preclinical

Molecular Formula: C37H39N7O

Molecular Weight: 597.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(NCCNc3ncnc4cc(OCC5CCN(CCNc6ccnc7ccccc67)CC5)ccc34)cccc2c1

Standard InChI:  InChI=1S/C37H39N7O/c1-2-8-30-28(6-1)7-5-11-33(30)39-18-19-41-37-32-13-12-29(24-36(32)42-26-43-37)45-25-27-15-21-44(22-16-27)23-20-40-35-14-17-38-34-10-4-3-9-31(34)35/h1-14,17,24,26-27,39H,15-16,18-23,25H2,(H,38,40)(H,41,42,43)

Standard InChI Key:  HVPYXDODTWPWJZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4091463

   Dnmt-IN-3

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: 597.77

Molecular Weight (Monoisotopic): 597.3216

AlogP: 7.06

#Rotatable Bonds: 12

Polar Surface Area: 87.23

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.00

CX LogP: 5.52

CX LogD: 3.47

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -1.17

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