N-(p-methyl)-benzyl-4-(1H-(1-methyl)-imidazole-4-sulfonyloxy)-2-benzoxazolone

ID: ALA4781766

PubChem CID: 162664425

Max Phase: Preclinical

Molecular Formula: C19H17N3O5S

Molecular Weight: 399.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cn2c(=O)oc3cccc(OS(=O)(=O)c4cn(C)cn4)c32)cc1

Standard InChI:  InChI=1S/C19H17N3O5S/c1-13-6-8-14(9-7-13)10-22-18-15(26-19(22)23)4-3-5-16(18)27-28(24,25)17-11-21(2)12-20-17/h3-9,11-12H,10H2,1-2H3

Standard InChI Key:  NKJRVFNMPYQGBB-UHFFFAOYSA-N

Molfile:  

 
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   24.3960  -14.9818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9871  -15.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3988  -12.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3976  -13.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1039  -12.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8127  -13.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5957  -13.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0794  -12.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5953  -12.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1059  -14.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6905  -14.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8966  -12.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5876  -14.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8036  -13.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3981  -14.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9439  -14.9048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4698  -12.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2784  -15.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9812  -16.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6939  -15.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6994  -14.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9960  -14.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3981  -16.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4781766

   ---

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: 399.43

Molecular Weight (Monoisotopic): 399.0889

AlogP: 2.45

#Rotatable Bonds: 5

Polar Surface Area: 96.33

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.19

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.10

References

1. Tang L,Gao XH,Zhao B,Luo JR,Shi XY,Ge R,Ban SR,Li QS.  (2020)  Design and synthesis of new disubstituted benzoxazolone derivatives that act as iNOS inhibitors with potent anti-inflammatory activity against LPS-induced acute lung injury (ALI).,  28  (21.0): [PMID:33065432] [10.1016/j.bmc.2020.115733]

Source

Source(1):

• Scientific Literature