2[(1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-1H-1,2,3-triazol-4yl)methyl]isoindoline-1,3-dione

ID: ALA4795117

PubChem CID: 162674354

Max Phase: Preclinical

Molecular Formula: C22H17ClN6O2

Molecular Weight: 432.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1Cc1cn(CCNc2ccnc3cc(Cl)ccc23)nn1

Standard InChI:  InChI=1S/C22H17ClN6O2/c23-14-5-6-18-19(7-8-24-20(18)11-14)25-9-10-28-12-15(26-27-28)13-29-21(30)16-3-1-2-4-17(16)22(29)31/h1-8,11-12H,9-10,13H2,(H,24,25)

Standard InChI Key:  IZEJVTPVHPMAHR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.1415   -8.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0044   -4.7576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5915   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -2.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -5.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4795117

   ---

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: 432.87

Molecular Weight (Monoisotopic): 432.1102

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 93.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.30

CX LogP: 2.81

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.76

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