4-((1-((2-chloro-6-methylquinolin-3-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5(4H)-one

ID: ALA4867793

PubChem CID: 164623312

Max Phase: Preclinical

Molecular Formula: C23H20ClN7O2

Molecular Weight: 461.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2ncn(Cc3cn(Cc4cc5cc(C)ccc5nc4Cl)nn3)c2=O)cc1

Standard InChI:  InChI=1S/C23H20ClN7O2/c1-15-3-8-21-16(9-15)10-17(22(24)26-21)11-30-13-18(27-28-30)12-29-14-25-31(23(29)32)19-4-6-20(33-2)7-5-19/h3-10,13-14H,11-12H2,1-2H3

Standard InChI Key:  CTRAWCJPUTZOQH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.7329  -25.6475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938  -25.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421  -23.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6890  -24.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125  -25.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422  -25.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1287  -26.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620  -26.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904  -26.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6680  -23.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4867793

   ---

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: 461.91

Molecular Weight (Monoisotopic): 461.1367

AlogP: 3.24

#Rotatable Bonds: 6

Polar Surface Area: 92.65

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.84

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.72

References

1. Nesaragi AR, Kamble RR, Bayannavar PK, Shaikh SKJ, Hoolageri SR, Kodasi B, Joshi SD, Kumbar VM..  (2021)  Microwave assisted regioselective synthesis of quinoline appended triazoles as potent anti-tubercular and antifungal agents via copper (I) catalyzed cycloaddition.,  41  [PMID:33766768] [10.1016/j.bmcl.2021.127984]

Source

Source(1):

• Scientific Literature