N-(3-chlorophenyl)-8-((1-(2-nitrophenyl)-1H-1,2,3-triazol-4-yl)methoxy)quinazolin-2-amine

ID: ALA5282544

Max Phase: Preclinical

Molecular Formula: C23H16ClN7O3

Molecular Weight: 473.88

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccccc1-n1cc(COc2cccc3cnc(Nc4cccc(Cl)c4)nc23)nn1

Standard InChI:  InChI=1S/C23H16ClN7O3/c24-16-6-4-7-17(11-16)26-23-25-12-15-5-3-10-21(22(15)27-23)34-14-18-13-30(29-28-18)19-8-1-2-9-20(19)31(32)33/h1-13H,14H2,(H,25,26,27)

Standard InChI Key:  XYFHSCKRPLMJIO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.9728    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4568   -0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8314   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7791   -0.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7792    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4330   -0.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582   -0.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
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  9  8  1  0
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  4 10  1  0
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 22 21  2  0
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 25 21  1  0
 26 23  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 30 29  1  0
 26 31  1  0
 31 30  2  0
 32 31  1  0
 32 33  1  0
 32 34  2  0
M  CHG  2  32   1  33  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5282544

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 473.88

Molecular Weight (Monoisotopic): 473.1003

AlogP: 5.09

#Rotatable Bonds: 7

Polar Surface Area: 120.89

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.58

CX Basic pKa: 1.37

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -1.97

References

1. Qin Z, Qin L, Feng X, Li Z, Bian J..  (2021)  Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions.,  64  (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985]

Source

Source(1):

• Scientific Literature