1-((4-(benzoxazole-2-yl)phenyl)amino)-3-((4-isopropylphenyl)amino)propan-2-ol

ID: ALA4541155

PubChem CID: 155551611

Max Phase: Preclinical

Molecular Formula: C25H27N3O2

Molecular Weight: 401.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(NCC(O)CNc2ccc(-c3nc4ccccc4o3)cc2)cc1

Standard InChI:  InChI=1S/C25H27N3O2/c1-17(2)18-7-11-20(12-8-18)26-15-22(29)16-27-21-13-9-19(10-14-21)25-28-23-5-3-4-6-24(23)30-25/h3-14,17,22,26-27,29H,15-16H2,1-2H3

Standard InChI Key:  MEMDECAXUSXCIN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.9548  -16.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4541155

   ---

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: 401.51

Molecular Weight (Monoisotopic): 401.2103

AlogP: 5.50

#Rotatable Bonds: 8

Polar Surface Area: 70.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.53

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.85

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