3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-5,5-dimethylimidazolidin-4-one

ID: ALA4859498

PubChem CID: 164616479

Max Phase: Preclinical

Molecular Formula: C23H28N6O

Molecular Weight: 404.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC1NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C23H28N6O/c1-4-5-10-20-24-23(2,3)22(30)29(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21-25-27-28-26-21/h6-9,11-14,20,24H,4-5,10,15H2,1-3H3,(H,25,26,27,28)

Standard InChI Key:  GGJHROCBQKSZQF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   22.5330  -15.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5371  -14.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8205  -14.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8606  -13.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8594  -14.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5743  -14.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2907  -14.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2878  -13.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5725  -12.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0023  -14.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0022  -15.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7164  -15.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4313  -15.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4272  -14.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7125  -14.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7083  -13.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3736  -12.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1153  -12.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2903  -12.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0388  -12.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1460  -12.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4293  -13.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6785  -13.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1266  -13.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3461  -14.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5088  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7248  -11.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5552  -11.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7712  -10.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9594  -14.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  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  1  0
 24  2  1  0
  2 25  1  0
 25 22  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4859498

   ---

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: 404.52

Molecular Weight (Monoisotopic): 404.2325

AlogP: 3.76

#Rotatable Bonds: 7

Polar Surface Area: 86.80

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.85

CX Basic pKa: 4.86

CX LogP: 3.24

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -0.65

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