2-(3,4-dichlorophenyl)-1-((1S,5R,8R)-8-(pyrrolidin-1-yl)-2-azabicyclo[3.3.1]nonan-2-yl)ethan-1-one

ID: ALA5203422

Chembl Id: CHEMBL5203422

PubChem CID: 168293170

Max Phase: Preclinical

Molecular Formula: C20H26Cl2N2O

Molecular Weight: 381.35

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@H]2CC[C@@H](N3CCCC3)[C@@H]1C2

Standard InChI:  InChI=1S/C20H26Cl2N2O/c21-16-5-3-15(11-17(16)22)13-20(25)24-10-7-14-4-6-18(19(24)12-14)23-8-1-2-9-23/h3,5,11,14,18-19H,1-2,4,6-10,12-13H2/t14-,18-,19+/m1/s1

Standard InChI Key:  KFHMCKUPBHRIIT-ZMYBRWDISA-N

Alternative Forms

1. Parent:

   

   ALA5203422

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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: 381.35

Molecular Weight (Monoisotopic): 380.1422

AlogP: 4.40

#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: 9.61

CX LogP: 4.11

CX LogD: 1.92

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.60

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