N-(((1-tert-butyl-1H-tetrazol-5-yl)(3-(3-methylbenzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl)methyl)-4-methoxyaniline

ID: ALA4483078

PubChem CID: 155539766

Max Phase: Preclinical

Molecular Formula: C31H31N7O2

Molecular Weight: 533.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(c2cn(-c3ccccc3)nc2-c2oc3ccccc3c2C)c2nnnn2C(C)(C)C)cc1

Standard InChI:  InChI=1S/C31H31N7O2/c1-20-24-13-9-10-14-26(24)40-29(20)27-25(19-37(34-27)22-11-7-6-8-12-22)28(30-33-35-36-38(30)31(2,3)4)32-21-15-17-23(39-5)18-16-21/h6-19,28,32H,1-5H3

Standard InChI Key:  JEQAQKUNXTWBFQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483078

   ---

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: 533.64

Molecular Weight (Monoisotopic): 533.2539

AlogP: 6.55

#Rotatable Bonds: 7

Polar Surface Area: 95.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.27

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.43

References

1. Kushwaha P, Fatima S, Upadhyay A, Gupta S, Bhagwati S, Baghel T, Siddiqi MI, Nazir A, Sashidhara KV..  (2019)  Synthesis, biological evaluation and molecular dynamic simulations of novel Benzofuran-tetrazole derivatives as potential agents against Alzheimer's disease.,  29  (1): [PMID:30455151] [10.1016/j.bmcl.2018.11.005]

Source

Source(1):

• Scientific Literature