Endo-2-(3,4-dichlorophenyl)-1-((6R)-6-(pyrrolidin-1-yl)-1,4-diazabicyclo[3.3.1]nonan-4-yl)ethan-1-one

ID: ALA5196638

Chembl Id: CHEMBL5196638

PubChem CID: 168285174

Max Phase: Preclinical

Molecular Formula: C19H25Cl2N3O

Molecular Weight: 382.34

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN2CC[C@@H](N3CCCC3)C1C2

Standard InChI:  InChI=1S/C19H25Cl2N3O/c20-15-4-3-14(11-16(15)21)12-19(25)24-10-9-22-8-5-17(18(24)13-22)23-6-1-2-7-23/h3-4,11,17-18H,1-2,5-10,12-13H2/t17-,18?/m1/s1

Standard InChI Key:  FUZIOWPRBHSDET-QNSVNVJESA-N

Alternative Forms

1. Parent:

   

   ALA5196638

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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: 382.34

Molecular Weight (Monoisotopic): 381.1375

AlogP: 2.92

#Rotatable Bonds: 3

Polar Surface Area: 26.79

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.17

CX LogP: 2.74

CX LogD: 0.97

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -0.79

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