N-[(1-{2-[(2,7-dichloroquinolin-4-yl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl]-6,7-dimethoxyquinazolin-4-amine

ID: ALA4785697

PubChem CID: 162667473

Max Phase: Preclinical

Molecular Formula: C24H23ClN8O2

Molecular Weight: 490.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(NCc3cn(CCNc4ccnc5cc(Cl)ccc45)nn3)c2cc1OC

Standard InChI:  InChI=1S/C24H23ClN8O2/c1-34-22-10-18-21(11-23(22)35-2)29-14-30-24(18)28-12-16-13-33(32-31-16)8-7-27-19-5-6-26-20-9-15(25)3-4-17(19)20/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,26,27)(H,28,29,30)

Standard InChI Key:  IXCAASFDILGTLY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.1064   -7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1053   -8.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8133   -9.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8116   -7.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5202   -7.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5209   -8.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2295   -9.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9377   -8.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2239   -7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6470   -9.1624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.8091   -6.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1002   -6.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0977   -5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3888   -5.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2971   -4.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7959   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9835   -4.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3592   -4.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8462   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562   -5.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6900   -3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5009   -3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8311   -2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515   -2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5380   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2115   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6819   -1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4944   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0545   -1.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3833   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
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  9 10  2  0
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  4 12  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 27  2  0
 26 23  2  0
 23 24  1  0
 24 25  2  0
 25 22  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4785697

   ---

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: 490.96

Molecular Weight (Monoisotopic): 490.1632

AlogP: 4.16

#Rotatable Bonds: 9

Polar Surface Area: 111.90

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.30

CX LogP: 3.07

CX LogD: 2.82

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.48

References

1. Dos Santos DF,de Pilger DRB,Vandermeulen C,Khouri R,Mantoani SP,Nunes PSG,de Andrade P,Carvalho I,Casseb J,Twizere JC,Willems L,Freitas-Junior L,Kashima S.  (2020)  Non-cytotoxic 1,2,3-triazole tethered fused heterocyclic ring derivatives display Tax protein inhibition and impair HTLV-1 infected cells.,  28  (22): [PMID:33007558] [10.1016/j.bmc.2020.115746]

Source

Source(1):

• Scientific Literature