1-(3-(2-cyclohexyl-4-(1-isopropylpiperidin-4-ylamino)-6-methoxyquinazolin-7-yl)propyl)pyrrolidin-2-one

ID: ALA4483418

PubChem CID: 155540760

Max Phase: Preclinical

Molecular Formula: C30H45N5O2

Molecular Weight: 507.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCN1CCCC1=O

Standard InChI:  InChI=1S/C30H45N5O2/c1-21(2)34-17-13-24(14-18-34)31-30-25-20-27(37-3)23(11-7-15-35-16-8-12-28(35)36)19-26(25)32-29(33-30)22-9-5-4-6-10-22/h19-22,24H,4-18H2,1-3H3,(H,31,32,33)

Standard InChI Key:  KMPZFCTVOLSPGR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.3712  -17.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3694  -15.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0781  -15.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0788  -16.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9534  -13.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2445  -13.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2450  -14.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9600  -18.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5378  -12.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8291  -13.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2049  -17.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9110  -16.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6203  -17.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3264  -16.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1961  -15.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1911  -14.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0737  -17.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6182  -16.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2068  -15.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4082  -15.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7984  -15.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  1  1  0
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  7  8  2  0
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  9 10  2  0
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  4 11  1  0
 11 12  1  0
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 15 18  1  0
 19 20  1  0
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 20 21  1  0
 21 22  1  0
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  2 19  1  0
 18 25  1  0
 18 26  1  0
  8 27  1  0
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 28 29  1  0
 29 30  1  0
  9 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 30  1  0
 36 37  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483418

   ---

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: 507.72

Molecular Weight (Monoisotopic): 507.3573

AlogP: 5.53

#Rotatable Bonds: 9

Polar Surface Area: 70.59

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.31

CX LogP: 4.82

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.07

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