6-(4'-((3,3-difluoropiperidin-1-yl)methyl)-2,3,5,6-tetrafluorobiphenyl-4-yl)-2-methyl-1H-benzo[d]imidazole-4-carboxylic acid

ID: ALA4743372

PubChem CID: 146525450

Max Phase: Preclinical

Molecular Formula: C27H21F6N3O2

Molecular Weight: 533.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCCC(F)(F)C5)cc4)c(F)c3F)cc2[nH]1

Standard InChI:  InChI=1S/C27H21F6N3O2/c1-13-34-18-10-16(9-17(26(37)38)25(18)35-13)20-23(30)21(28)19(22(29)24(20)31)15-5-3-14(4-6-15)11-36-8-2-7-27(32,33)12-36/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,34,35)(H,37,38)

Standard InChI Key:  QJCCYGXHWOBKES-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 26 33  1  0
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 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743372

   ---

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: 533.47

Molecular Weight (Monoisotopic): 533.1538

AlogP: 6.69

#Rotatable Bonds: 5

Polar Surface Area: 69.22

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.07

CX Basic pKa: 6.32

CX LogP: 3.63

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.55

References

1. Abdel-Magid AF.  (2020)  Use of Dihydroorotate Dehydrogenase Inhibitors for Treatment of Autoimmune Diseases and Cancer.,  11  (11): [PMID:33214811] [10.1021/acsmedchemlett.0c00466]

Source

Source(1):

• Scientific Literature