4-(3-phenylpropylamino)-7-((1-(quinolin-4-yl)piperidin-4-yl)methoxy)quinazoline

ID: ALA4101686

PubChem CID: 137660806

Max Phase: Preclinical

Molecular Formula: C32H33N5O

Molecular Weight: 503.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCCNc2ncnc3cc(OCC4CCN(c5ccnc6ccccc56)CC4)ccc23)cc1

Standard InChI:  InChI=1S/C32H33N5O/c1-2-7-24(8-3-1)9-6-17-34-32-28-13-12-26(21-30(28)35-23-36-32)38-22-25-15-19-37(20-16-25)31-14-18-33-29-11-5-4-10-27(29)31/h1-5,7-8,10-14,18,21,23,25H,6,9,15-17,19-20,22H2,(H,34,35,36)

Standard InChI Key:  DYSFXXWAZBMKCR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4101686

   ---

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: 503.65

Molecular Weight (Monoisotopic): 503.2685

AlogP: 6.52

#Rotatable Bonds: 9

Polar Surface Area: 63.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.05

CX LogP: 6.33

CX LogD: 5.67

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.04

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