3-[(4-methoxyphenyl)methyl]-6-morpholino-benzo[h]quinazolin-4-one

ID: ALA4468208

PubChem CID: 101898994

Max Phase: Preclinical

Molecular Formula: C24H23N3O3

Molecular Weight: 401.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2cnc3c(cc(N4CCOCC4)c4ccccc43)c2=O)cc1

Standard InChI:  InChI=1S/C24H23N3O3/c1-29-18-8-6-17(7-9-18)15-27-16-25-23-20-5-3-2-4-19(20)22(14-21(23)24(27)28)26-10-12-30-13-11-26/h2-9,14,16H,10-13,15H2,1H3

Standard InChI Key:  RZCQMGPRXLQJIE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.1225  -11.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120  -11.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5408  -11.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2446  -11.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421  -10.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5333   -9.2665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414   -8.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9502  -10.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6624  -10.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6621   -8.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3702   -9.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3702  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4951  -10.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032  -10.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5408  -12.5402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488  -12.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488  -13.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5408  -14.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8286  -13.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8286  -12.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 23  1  0
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  7 25  1  0
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 25 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4468208

   3-[(4-Methoxyphenyl)methyl]-6-morpholin-4-ylbenzo[h]quinazolin-4-one

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: 401.47

Molecular Weight (Monoisotopic): 401.1739

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 56.59

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.84

CX LogP: 3.39

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.07

References

1. Arshad F, Khan MF, Akhtar W, Alam MM, Nainwal LM, Kaushik SK, Akhter M, Parvez S, Hasan SM, Shaquiquzzaman M..  (2019)  Revealing quinquennial anticancer journey of morpholine: A SAR based review.,  167  [PMID:30776694] [10.1016/j.ejmech.2019.02.015]

Source

Source(1):

• Scientific Literature