(2''-Methoxy-[1,1'3',1'']terphenyl-4''-yl)-((1S,5R)-1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-yl)-methanone

ID: ALA1084326

PubChem CID: 46890613

Max Phase: Preclinical

Molecular Formula: C30H33NO2

Molecular Weight: 439.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc(-c2ccccc2)c1

Standard InChI:  InChI=1S/C30H33NO2/c1-29(2)17-25-18-30(3,19-29)20-31(25)28(32)24-13-14-26(27(16-24)33-4)23-12-8-11-22(15-23)21-9-6-5-7-10-21/h5-16,25H,17-20H2,1-4H3/t25-,30-/m1/s1

Standard InChI Key:  CTBZDBSILXBDGE-FYBSXPHGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1084326

   [3-methoxy-4-(3-phenylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

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: 439.60

Molecular Weight (Monoisotopic): 439.2511

AlogP: 7.07

#Rotatable Bonds: 4

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.62

CX LogD: 6.62

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.45

References

1. Crombie AL, Antrilli TM, Campbell BA, Crandall DL, Failli AA, He Y, Kern JC, Moore WJ, Nogle LM, Trybulski EJ..  (2010)  Synthesis and evaluation of azabicyclo[3.2.1]octane derivatives as potent mixed vasopressin antagonists.,  20  (12): [PMID:20471258] [10.1016/j.bmcl.2010.04.068]

Source

Source(1):

• Scientific Literature