(R)-N-((1S,5R,6s)-3-benzyl-3-aza-bicyclo[3.1.0]hexan-6-yl)-2-cycloheptyl-2-hydroxy-2-phenylacetamide

ID: ALA248614

Chembl Id: CHEMBL248614

PubChem CID: 44443724

Max Phase: Preclinical

Molecular Formula: C27H34N2O2

Molecular Weight: 418.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCCCC1

Standard InChI:  InChI=1S/C27H34N2O2/c30-26(27(31,22-15-9-4-10-16-22)21-13-7-1-2-8-14-21)28-25-23-18-29(19-24(23)25)17-20-11-5-3-6-12-20/h3-6,9-12,15-16,21,23-25,31H,1-2,7-8,13-14,17-19H2,(H,28,30)/t23-,24+,25+,27?

Standard InChI Key:  RKDBPJCLTVDAHN-CPYPIWFDSA-N

Alternative Forms

1. Parent:

   

   ALA248614

   (R)-N-((1S,5R,6s)-3-benzyl-3-aza-bicyclo[3.1.0]hexan-6-yl)-2-cycloheptyl-2-hydroxy-2-phenylacetamide

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: 418.58

Molecular Weight (Monoisotopic): 418.2620

AlogP: 4.09

#Rotatable Bonds: 6

Polar Surface Area: 52.57

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.98

CX Basic pKa: 8.63

CX LogP: 4.30

CX LogD: 3.05

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -0.36

References

1. Kumar N, Kaur K, Aeron S, Dharmarajan S, Silamkoti AD, Mehta A, Gupta S, Chugh A, Gupta JB, Salman M, Palle VP, Cliffe IA..  (2007)  Synthesis and optimization of novel and selective muscarinic M(3) receptor antagonists.,  17  (18): [PMID:17629699] [10.1016/j.bmcl.2007.06.081]

Source

Source(1):

• Scientific Literature