1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-isopropyl-4-methyl-1H-imidazol-5(4H)-one

ID: ALA4872989

PubChem CID: 67903280

Max Phase: Preclinical

Molecular Formula: C25H30N6O

Molecular Weight: 430.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC1=NC(C)(C(C)C)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C25H30N6O/c1-5-6-11-22-26-25(4,17(2)3)24(32)31(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-27-29-30-28-23/h7-10,12-15,17H,5-6,11,16H2,1-4H3,(H,27,28,29,30)

Standard InChI Key:  DFNCOBOLYLDBMQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   34.2369   -5.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4119   -5.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4878   -6.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5608   -4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5597   -5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2745   -5.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9909   -5.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9880   -4.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2727   -4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7025   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7025   -6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4167   -7.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1315   -6.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1276   -5.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4127   -5.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4086   -4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0738   -4.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8156   -3.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9905   -3.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7391   -4.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8463   -4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1319   -4.6086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3787   -4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8269   -4.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0464   -5.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6597   -5.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2091   -3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4251   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2555   -2.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4714   -2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9327   -6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2938   -6.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  1  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 15 16  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
  1 25  1  0
 25 22  1  0
 25 26  2  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  3 31  1  0
  3 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872989

   2-butyl-5-methyl-5-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one

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: 430.56

Molecular Weight (Monoisotopic): 430.2481

AlogP: 4.88

#Rotatable Bonds: 8

Polar Surface Area: 87.13

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.30

CX Basic pKa: 4.17

CX LogP: 4.72

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.66

References

1. Hernandez-Olmos V, Heering J, Bischoff-Kont I, Kaps A, Rajkumar R, Liu T, Fürst R, Steinhilber D, Proschak E..  (2021)  Discovery of Irbesartan Derivatives as BLT2 Agonists by Virtual Screening.,  12  (8.0): [PMID:34413955] [10.1021/acsmedchemlett.1c00240]

2. Yokomizo, T T, Kato, K K, Terawaki, K K, Izumi, T T and Shimizu, T T.  2000-08-07  A second leukotriene B(4) receptor, BLT2. A new therapeutic target in inflammation and immunological disorders.  [PMID:10934230]

3. Iizuka, Yoshiko Y and 5 more authors.  2005-07-01  Characterization of a mouse second leukotriene B4 receptor, mBLT2: BLT2-dependent ERK activation and cell migration of primary mouse keratinocytes.  [PMID:15866883]

4. Okuno, Toshiaki and 5 more authors.  2008-04-14  12(S)-Hydroxyheptadeca-5Z, 8E, 10E-trienoic acid is a natural ligand for leukotriene B4 receptor 2.  [PMID:18378794]

Source

Source(1):

• Scientific Literature