(4-fluorophenyl)(4-(2-(2-hydroxy-4-nitrophenyl)-4-phenyl-1H-imidazol-5-yl)phenyl)methanone

ID: ALA4741585

PubChem CID: 153349968

Max Phase: Preclinical

Molecular Formula: C28H18FN3O4

Molecular Weight: 479.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccc([N+](=O)[O-])cc3O)nc2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C28H18FN3O4/c29-21-12-10-20(11-13-21)27(34)19-8-6-18(7-9-19)26-25(17-4-2-1-3-5-17)30-28(31-26)23-15-14-22(32(35)36)16-24(23)33/h1-16,33H,(H,30,31)

Standard InChI Key:  RXORZXPRQFJSRU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.8773   -9.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -8.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5906   -8.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  1 18  1  0
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M  CHG  2  25   1  27  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4741585

   ---

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: 479.47

Molecular Weight (Monoisotopic): 479.1281

AlogP: 6.39

#Rotatable Bonds: 6

Polar Surface Area: 109.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.18

CX Basic pKa: 4.49

CX LogP: 6.72

CX LogD: 6.29

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: -0.96

References

1. Nijampatnam B,Ahirwar P,Pukkanasut P,Womack H,Casals L,Zhang H,Cai X,Michalek SM,Wu H,Velu SE.  (2021)  Discovery of Potent Inhibitors of Streptococcus mutans Biofilm with Antivirulence Activity.,  12  (1): [PMID:33488963] [10.1021/acsmedchemlett.0c00373]

Source

Source(1):

• Scientific Literature