tert-Butyl (4-(5-carbamoyl-2-(1-ethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamido)-1H-benzo[d]imidazol-1-yl)butyl)carbamate

ID: ALA5186075

PubChem CID: 165146903

Max Phase: Preclinical

Molecular Formula: C24H30F3N7O4

Molecular Weight: 537.54

Names and Identifiers

Canonical SMILES:  CCn1nc(C(F)(F)F)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C24H30F3N7O4/c1-5-34-17(13-18(32-34)24(25,26)27)20(36)31-21-30-15-12-14(19(28)35)8-9-16(15)33(21)11-7-6-10-29-22(37)38-23(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,28,35)(H,29,37)(H,30,31,36)

Standard InChI Key:  YAKIEXKSMUDCIE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5186075

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 537.54

Molecular Weight (Monoisotopic): 537.2311

AlogP: 3.93

#Rotatable Bonds: 9

Polar Surface Area: 146.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.88

CX Basic pKa: 1.33

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.82

References

1. Jeon MJ, Lee H, Lee J, Baek SY, Lee D, Jo S, Lee JY, Kang M, Jung HR, Han SB, Kim NJ, Lee S, Kim H..  (2022)  Development of Potent Immune Modulators Targeting Stimulator of Interferon Genes Receptor.,  65  (7.0): [PMID:35315650] [10.1021/acs.jmedchem.1c01795]

Source

Source(1):

• Scientific Literature