Exo-2-(3,4-dichlorophenyl)-1-((7S)-7-(pyrrolidin-1-yl)-2-azabicyclo[3.2.1]octan-2-yl)ethan-1-one

ID: ALA5200869

Chembl Id: CHEMBL5200869

PubChem CID: 168290209

Max Phase: Preclinical

Molecular Formula: C19H24Cl2N2O

Molecular Weight: 367.32

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2CC1[C@@H](N1CCCC1)C2

Standard InChI:  InChI=1S/C19H24Cl2N2O/c20-15-4-3-13(9-16(15)21)12-19(24)23-8-5-14-10-17(18(23)11-14)22-6-1-2-7-22/h3-4,9,14,17-18H,1-2,5-8,10-12H2/t14?,17-,18?/m0/s1

Standard InChI Key:  ZOMLWEGVNXSCIQ-GMXGEUMGSA-N

Alternative Forms

1. Parent:

   

   ALA5200869

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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: 367.32

Molecular Weight (Monoisotopic): 366.1266

AlogP: 4.01

#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: 9.54

CX LogP: 3.67

CX LogD: 1.54

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -0.75

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