N-(4-(3-fluorobenzyloxy)phenyl)-3-phenylisoxazolo[5,4-d]pyrimidin-4-amine

ID: ALA4875336

PubChem CID: 163322894

Max Phase: Preclinical

Molecular Formula: C24H17FN4O2

Molecular Weight: 412.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cccc(COc2ccc(Nc3ncnc4onc(-c5ccccc5)c34)cc2)c1

Standard InChI:  InChI=1S/C24H17FN4O2/c25-18-8-4-5-16(13-18)14-30-20-11-9-19(10-12-20)28-23-21-22(17-6-2-1-3-7-17)29-31-24(21)27-15-26-23/h1-13,15H,14H2,(H,26,27,28)

Standard InChI Key:  PMWGHYURIDXSAI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.6043  -15.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6015  -14.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3828  -14.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9003  -14.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3881  -15.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7356  -11.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4525  -11.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1616  -11.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8754  -11.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5840  -11.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5782  -10.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8580  -10.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1525  -10.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3019  -11.8365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 27 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875336

   ---

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: 412.42

Molecular Weight (Monoisotopic): 412.1336

AlogP: 5.75

#Rotatable Bonds: 6

Polar Surface Area: 73.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.60

References

1. Gaikwad NB, Bansod S, Mara A, Garise R, Srinivas N, Godugu C, Yaddanapudi VM..  (2021)  Design, synthesis, and biological evaluation of N-(4-substituted)-3-phenylisoxazolo[5,4-d]pyrimidin-4-amine derivatives as apoptosis-inducing cytotoxic agents.,  49  [PMID:34333139] [10.1016/j.bmcl.2021.128294]

Source

Source(1):

• Scientific Literature