2-(3,4-dichlorophenyl)-1-((1R,5R,7S)-7-(dimethylamino)-2-azabicyclo[3.2.1]octan-2-yl)ethan-1-one

ID: ALA5204863

Chembl Id: CHEMBL5204863

PubChem CID: 168297133

Max Phase: Preclinical

Molecular Formula: C17H22Cl2N2O

Molecular Weight: 341.28

Names and Identifiers

Canonical SMILES:  CN(C)[C@H]1C[C@H]2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]1C2

Standard InChI:  InChI=1S/C17H22Cl2N2O/c1-20(2)15-8-12-5-6-21(16(15)9-12)17(22)10-11-3-4-13(18)14(19)7-11/h3-4,7,12,15-16H,5-6,8-10H2,1-2H3/t12-,15+,16-/m1/s1

Standard InChI Key:  XVVMBWSNIMBCCY-UHOFOFEASA-N

Alternative Forms

1. Parent:

   

   ALA5204863

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.28

Molecular Weight (Monoisotopic): 340.1109

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.12

CX LogP: 3.26

CX LogD: 1.54

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -0.83

References

1. Jonas H, Aiello D, Schepmann D, Diana P, Wünsch B..  (2022)  Synthesis of 8-aminomorphans with high KOR affinity.,  230  [PMID:35033825] [10.1016/j.ejmech.2021.114079]

Source

Source(1):

• Scientific Literature