2-(4-((4-benzylpiperazin-1-yl)methyl)phenyl)benzo[d]oxazole

ID: ALA4474812

PubChem CID: 126961652

Max Phase: Preclinical

Molecular Formula: C25H25N3O

Molecular Weight: 383.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CN2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1

Standard InChI:  InChI=1S/C25H25N3O/c1-2-6-20(7-3-1)18-27-14-16-28(17-15-27)19-21-10-12-22(13-11-21)25-26-23-8-4-5-9-24(23)29-25/h1-13H,14-19H2

Standard InChI Key:  FWMODKNVZLANTI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.7606  -17.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4692  -17.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4740  -18.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7384  -18.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2506  -17.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.0124  -19.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.2339  -18.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6512  -20.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4656  -20.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8751  -21.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6887  -21.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0894  -20.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6705  -20.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8582  -20.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474812

   ---

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: 383.50

Molecular Weight (Monoisotopic): 383.1998

AlogP: 4.81

#Rotatable Bonds: 5

Polar Surface Area: 32.51

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.87

CX LogP: 4.86

CX LogD: 4.26

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.13

References

1. Srivastava P, Tripathi PN, Sharma P, Rai SN, Singh SP, Srivastava RK, Shankar S, Shrivastava SK..  (2019)  Design and development of some phenyl benzoxazole derivatives as a potent acetylcholinesterase inhibitor with antioxidant property to enhance learning and memory.,  163  [PMID:30503937] [10.1016/j.ejmech.2018.11.049]

Source

Source(1):

• Scientific Literature