4'-[[6-(N-4-fluorophenethyl)aminocarboxyl-4-methyl-2-n-propyl-1H-benzoimidazolyl]methyl]-[1,1'-biphenyl]-2-N-(1H-tetrazol-5-yl)amide

ID: ALA3753047

Chembl Id: CHEMBL3753047

PubChem CID: 127028595

Max Phase: Preclinical

Molecular Formula: C35H33FN8O2

Molecular Weight: 616.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C35H33FN8O2/c1-3-6-31-38-32-22(2)19-26(33(45)37-18-17-23-11-15-27(36)16-12-23)20-30(32)44(31)21-24-9-13-25(14-10-24)28-7-4-5-8-29(28)34(46)39-35-40-42-43-41-35/h4-5,7-16,19-20H,3,6,17-18,21H2,1-2H3,(H,37,45)(H2,39,40,41,42,43,46)

Standard InChI Key:  LZNURXSBVXEBHU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3753047

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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: 616.70

Molecular Weight (Monoisotopic): 616.2711

AlogP: 5.89

#Rotatable Bonds: 11

Polar Surface Area: 130.48

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.89

CX Basic pKa: 5.70

CX LogP: 4.62

CX LogD: 5.28

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -1.63

References

1. Han X, Xue W, Hao L, Zhou Z.  (2015)  Synthesis and biological evaluation of 4-[(benzimidazol-1-yl) methyl]biphenyl-2-amides as dual angiotensin II and endothelin A receptor antagonists,  6  (8): [10.1039/C5MD00169B]

Source

Source(1):

• Scientific Literature