(4-(benzo[b]thiophen-2-yl)-3-methoxyphenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

ID: ALA1084801

PubChem CID: 46890706

Max Phase: Preclinical

Molecular Formula: C26H29NO2S

Molecular Weight: 419.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cc2ccccc2s1

Standard InChI:  InChI=1S/C26H29NO2S/c1-25(2)13-19-14-26(3,15-25)16-27(19)24(28)18-9-10-20(21(11-18)29-4)23-12-17-7-5-6-8-22(17)30-23/h5-12,19H,13-16H2,1-4H3/t19-,26-/m1/s1

Standard InChI Key:  XDIAZCIMRJFATN-NIYFSFCBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1084801

   (4-(benzo[b]thiophen-2-yl)-3-methoxyphenyl)((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: 419.59

Molecular Weight (Monoisotopic): 419.1919

AlogP: 6.62

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.75

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