1,3-diethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carbaldehyde

ID: ALA4094383

Cas Number: 14624-85-2

PubChem CID: 6484105

Max Phase: Preclinical

Molecular Formula: C12H14N2O2

Molecular Weight: 218.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(=O)n(CC)c2cc(C=O)ccc21

Standard InChI:  InChI=1S/C12H14N2O2/c1-3-13-10-6-5-9(8-15)7-11(10)14(4-2)12(13)16/h5-8H,3-4H2,1-2H3

Standard InChI Key:  JZPXIWMYTZXPIF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   14.0662  -10.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2747  -10.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0200  -11.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5002  -12.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3215  -12.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2387  -11.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2387  -12.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0200  -12.8473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2747  -13.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0772  -13.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5296  -13.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8205  -12.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114  -13.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982  -12.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8205  -11.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5296  -11.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  2  0
  6 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4094383

   1,3-Diethyl-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carbaldehyde

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 218.26

Molecular Weight (Monoisotopic): 218.1055

AlogP: 1.66

#Rotatable Bonds: 3

Polar Surface Area: 44.00

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -0.87

References

1. Ayoub AM, Hawk LML, Herzig RJ, Jiang J, Wisniewski AJ, Gee CT, Zhao P, Zhu JY, Berndt N, Offei-Addo NK, Scott TG, Qi J, Bradner JE, Ward TR, Schönbrunn E, Georg GI, Pomerantz WCK..  (2017)  BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen.,  60  (12): [PMID:28535045] [10.1021/acs.jmedchem.6b01336]

Source

Source(1):

• Scientific Literature