(+/-)-quinuclidin-3-yl-(4-fluorophenethyl)(phenyl)carbamate

ID: ALA4519301

Chembl Id: CHEMBL4519301

PubChem CID: 155541812

Max Phase: Preclinical

Molecular Formula: C22H25FN2O2

Molecular Weight: 368.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OC1CN2CCC1CC2)N(CCc1ccc(F)cc1)c1ccccc1

Standard InChI:  InChI=1S/C22H25FN2O2/c23-19-8-6-17(7-9-19)10-15-25(20-4-2-1-3-5-20)22(26)27-21-16-24-13-11-18(21)12-14-24/h1-9,18,21H,10-16H2

Standard InChI Key:  UBXUDWCOFMMEAI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4519301

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 368.45

Molecular Weight (Monoisotopic): 368.1900

AlogP: 4.11

#Rotatable Bonds: 5

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.88

CX LogP: 4.23

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: -0.67

References

1. Lee NR, Gujarathi S, Bommagani S, Siripurapu K, Zheng G, Dwoskin LP..  (2019)  Muscarinic agonist, (±)-quinuclidin-3-yl-(4-fluorophenethyl)(phenyl)carbamate: High affinity, but low subtype selectivity for human M1 - M5 muscarinic acetylcholine receptors.,  29  (3): [PMID:30554957] [10.1016/j.bmcl.2018.12.022]

Source

Source(1):

• Scientific Literature