Dimethyl 1,1'-(butane-1,4-diyl)bis(2-(1-ethyl-3-methyl-1H-pyrazole-5-carboxamido)-1H-benzo[d]imidazole-5-carboxylate)

ID: ALA5193954

PubChem CID: 165146906

Max Phase: Preclinical

Molecular Formula: C36H40N10O6

Molecular Weight: 708.78

Names and Identifiers

Canonical SMILES:  CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)ccc21

Standard InChI:  InChI=1S/C36H40N10O6/c1-7-45-29(17-21(3)41-45)31(47)39-35-37-25-19-23(33(49)51-5)11-13-27(25)43(35)15-9-10-16-44-28-14-12-24(34(50)52-6)20-26(28)38-36(44)40-32(48)30-18-22(4)42-46(30)8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,37,39,47)(H,38,40,48)

Standard InChI Key:  VNASMOKCNDISMK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5193954

   ---

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: 708.78

Molecular Weight (Monoisotopic): 708.3132

AlogP: 4.99

#Rotatable Bonds: 13

Polar Surface Area: 182.08

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa: 2.20

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.12

Np Likeness Score: -1.06

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