6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(2-(piperidin-4-yl)ethyl)quinazolin-4-amine

ID: ALA4539095

PubChem CID: 155550036

Max Phase: Preclinical

Molecular Formula: C28H45N7O

Molecular Weight: 495.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCC1CCNCC1

Standard InChI:  InChI=1S/C28H45N7O/c1-33-13-4-14-35(18-17-33)28-31-25-19-22(6-5-21-7-11-29-12-8-21)26(36-3)20-24(25)27(32-28)30-23-9-15-34(2)16-10-23/h19-21,23,29H,4-18H2,1-3H3,(H,30,31,32)

Standard InChI Key:  DNBOBYATIPLKDF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   41.1895  -16.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.1877  -15.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.3127  -16.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.0632  -13.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7726  -14.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3553  -12.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9642  -18.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0143  -14.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0094  -14.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   46.1429  -17.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8514  -17.4361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   46.1405  -16.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539095

   ---

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: 495.72

Molecular Weight (Monoisotopic): 495.3686

AlogP: 3.22

#Rotatable Bonds: 7

Polar Surface Area: 68.79

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.37

CX LogP: 3.05

CX LogD: -2.21

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.61

Np Likeness Score: -0.79

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