2-cyclohexyl-7-(3-(dimethylamino)prop-1-ynyl)-6-ethoxy-N-(1-isopropylpiperidin-4-yl)quinazolin-4-amine

ID: ALA4483651

PubChem CID: 155540357

Max Phase: Preclinical

Molecular Formula: C29H43N5O

Molecular Weight: 477.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1C#CCN(C)C

Standard InChI:  InChI=1S/C29H43N5O/c1-6-35-27-20-25-26(19-23(27)13-10-16-33(4)5)31-28(22-11-8-7-9-12-22)32-29(25)30-24-14-17-34(18-15-24)21(2)3/h19-22,24H,6-9,11-12,14-18H2,1-5H3,(H,30,31,32)

Standard InChI Key:  YYPYDJXRNMZODJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483651

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 477.70

Molecular Weight (Monoisotopic): 477.3468

AlogP: 5.27

#Rotatable Bonds: 7

Polar Surface Area: 53.52

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.32

CX LogP: 5.37

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -1.10

References

1. Leenders R, Zijlmans R, van Bree B, van de Sande M, Trivarelli F, Damen E, Wegert A, Müller D, Ehlert JE, Feger D, Heidemann-Dinger C, Kubbutat M, Schächtele C, Lenstra DC, Mecinović J, Müller G..  (2019)  Novel SAR for quinazoline inhibitors of EHMT1 and EHMT2.,  29  (17): [PMID:31350126] [10.1016/j.bmcl.2019.06.012]

Source

Source(1):

• Scientific Literature