dimethyl 4'-((1-methyl-1H,3'H-2,5'-bibenzo[d]imidazol-3'-yl)methyl)biphenyl-2,4-dicarboxylate

ID: ALA2260200

PubChem CID: 76333732

Max Phase: Preclinical

Molecular Formula: C32H26N4O4

Molecular Weight: 530.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-c2ccc(Cn3cnc4ccc(-c5nc6ccccc6n5C)cc43)cc2)c(C(=O)OC)c1

Standard InChI:  InChI=1S/C32H26N4O4/c1-35-28-7-5-4-6-27(28)34-30(35)22-13-15-26-29(17-22)36(19-33-26)18-20-8-10-21(11-9-20)24-14-12-23(31(37)39-2)16-25(24)32(38)40-3/h4-17,19H,18H2,1-3H3

Standard InChI Key:  AUVLITWAMHZBGL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2260200

   Dimethyl 4-[4-[[6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.58

Molecular Weight (Monoisotopic): 530.1954

AlogP: 5.88

#Rotatable Bonds: 6

Polar Surface Area: 88.24

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.26

CX LogP: 6.40

CX LogD: 6.39

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.94

References

1. Mizuno CS, Chittiboyina AG, Patny A, Kurtz TW, Pershadsingh HA, Speth RC, Karamyan VT, Avery MA.  (2009)  Design, synthesis, and docking studies of telmisartan analogs for the treatment of metabolic syndrome,  18  (8): [10.1007/s00044-008-9153-9]

Source

Source(1):

• Scientific Literature