[1,1'-Biphenyl]-4-yl(9-(2-(diethylamino)ethyl)-2-methyl-9H-benzo[d]imidazo [1,2-a]imidazole-3-yl)methanone

ID: ALA4872096

PubChem CID: 164624742

Max Phase: Preclinical

Molecular Formula: C29H30N4O

Molecular Weight: 450.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCn1c2ccccc2n2c(C(=O)c3ccc(-c4ccccc4)cc3)c(C)nc12

Standard InChI:  InChI=1S/C29H30N4O/c1-4-31(5-2)19-20-32-25-13-9-10-14-26(25)33-27(21(3)30-29(32)33)28(34)24-17-15-23(16-18-24)22-11-7-6-8-12-22/h6-18H,4-5,19-20H2,1-3H3

Standard InChI Key:  BOTAUGIOASSDMJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.5185   -8.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2230   -7.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8296   -7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1013   -8.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1208  -10.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4666  -10.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8006  -10.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7657  -12.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7702  -12.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592  -13.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0702  -14.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663   -6.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0434   -6.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  6 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872096

   ---

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: 450.59

Molecular Weight (Monoisotopic): 450.2420

AlogP: 5.84

#Rotatable Bonds: 8

Polar Surface Area: 42.54

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.21

CX LogP: 5.18

CX LogD: 3.37

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.17

References

1. Zhao S, Zhang H, Jin H, Cai X, Zhang R, Jin Z, Yang W, Yu P, Zhang L, Liu Z..  (2021)  Design, synthesis and biological activities of benzo[d]imidazo[1,2-a]imidazole derivatives as TRPM2-specfic inhibitors.,  225  [PMID:34416664] [10.1016/j.ejmech.2021.113750]

Source

Source(1):

• Scientific Literature