1-ethyl-7-phenoxy-1,3-dihydro-2H-benzo[d]imidazol-2-one

ID: ALA4520231

PubChem CID: 145999114

Max Phase: Preclinical

Molecular Formula: C15H14N2O2

Molecular Weight: 254.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(=O)[nH]c2cccc(Oc3ccccc3)c21

Standard InChI:  InChI=1S/C15H14N2O2/c1-2-17-14-12(16-15(17)18)9-6-10-13(14)19-11-7-4-3-5-8-11/h3-10H,2H2,1H3,(H,16,18)

Standard InChI Key:  XVPMBCHWSICUIW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   41.9147   -3.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9136   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6216   -4.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6198   -3.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3284   -3.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3332   -4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1133   -4.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.5906   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1055   -3.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.4078   -3.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6174   -2.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9085   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9094   -1.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2013   -0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4938   -1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4989   -1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2075   -2.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3535   -2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1518   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520231

   ---

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: 254.29

Molecular Weight (Monoisotopic): 254.1055

AlogP: 3.14

#Rotatable Bonds: 3

Polar Surface Area: 47.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -0.72

References

1. Pribut N, Basson AE, van Otterlo WAL, Liotta DC, Pelly SC..  (2019)  Aryl Substituted Benzimidazolones as Potent HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors.,  10  (2): [PMID:30783503] [10.1021/acsmedchemlett.8b00549]

Source

Source(1):

• Scientific Literature