N-(4-(1H-tetrazol-5-yl)phenyl)-2-(benzo[d]oxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

ID: ALA5076940

PubChem CID: 166626169

Max Phase: Preclinical

Molecular Formula: C27H21ClN8O2

Molecular Weight: 524.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)Nc2ccc(-c3nnc[nH]3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1

Standard InChI:  InChI=1S/C27H21ClN8O2/c1-15-22(25(37)32-17-12-10-16(11-13-17)24-29-14-30-36-24)23(18-6-2-3-7-19(18)28)34-26(31-15)35-27-33-20-8-4-5-9-21(20)38-27/h2-14,23H,1H3,(H,32,37)(H,29,30,36)(H2,31,33,34,35)

Standard InChI Key:  OSFNRQRXYYNBSJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
   39.9547  -11.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6224  -12.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9246  -13.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8143  -12.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8143  -11.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8008  -13.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8030  -14.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7934  -15.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7756  -14.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7760  -13.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7871  -12.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7621  -15.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7487  -14.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7487  -13.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7352  -15.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7352  -16.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7486  -16.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7217  -16.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7082  -16.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6947  -16.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6812  -16.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5590  -15.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4148  -14.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8271  -13.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6582  -13.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0786  -14.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6639  -15.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8299  -15.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6127  -16.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7082  -15.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7217  -14.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7217  -13.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7287  -12.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7287  -11.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7192  -11.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7058  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7058  -12.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6923  -13.4247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  0
  4  3  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 11 10  1  0
  6 11  2  0
  9 12  1  0
 13 12  1  0
 13 14  2  0
 15 13  1  0
 16 15  2  0
 16 17  1  0
 18 16  1  0
 19 18  1  0
 19 20  1  0
 20 21  1  0
 22 21  2  0
 23 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 27  1  0
 29 28  1  0
 29 21  1  0
 28 23  2  0
 30 19  2  0
 30 31  1  0
 31 15  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5076940

   ---

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: 524.97

Molecular Weight (Monoisotopic): 524.1476

AlogP: 5.29

#Rotatable Bonds: 5

Polar Surface Area: 133.12

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.99

CX Basic pKa: 3.49

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.26

References

1.  (2021)  Galactokinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data