(E)-2-(3,4-dimethoxystyryl)-4-(1-piperidinylethyl)aminoquinazoline

ID: ALA4757196

PubChem CID: 162656962

Max Phase: Preclinical

Molecular Formula: C25H30N4O2

Molecular Weight: 418.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/c2nc(NCCN3CCCCC3)c3ccccc3n2)cc1OC

Standard InChI:  InChI=1S/C25H30N4O2/c1-30-22-12-10-19(18-23(22)31-2)11-13-24-27-21-9-5-4-8-20(21)25(28-24)26-14-17-29-15-6-3-7-16-29/h4-5,8-13,18H,3,6-7,14-17H2,1-2H3,(H,26,27,28)/b13-11+

Standard InChI Key:  MZDBEDGMIVPEBE-ACCUITESSA-N

Molfile:  

 
     RDKit          2D

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   11.2854   -5.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4096   -5.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1178   -5.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4040   -4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3997   -3.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3555   -5.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0662   -5.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3664   -7.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3707   -7.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1052   -2.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8151   -3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5206   -2.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2291   -3.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9325   -2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9324   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2227   -1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5131   -2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757196

   ---

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: 418.54

Molecular Weight (Monoisotopic): 418.2369

AlogP: 4.72

#Rotatable Bonds: 8

Polar Surface Area: 59.51

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.77

CX LogP: 5.13

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.93

References

1. Wei XW,Yuan JM,Huang WY,Chen NY,Li XJ,Pan CX,Mo DL,Su GF.  (2020)  2-Styryl-4-aminoquinazoline derivatives as potent DNA-cleavage, p53-activation and in vivo effective anticancer agents.,  186  [PMID:31761381] [10.1016/j.ejmech.2019.111851]

Source

Source(1):

• Scientific Literature