ID: ALA3088078

Max Phase: Preclinical

Molecular Formula: C27H34F2NO2+

Molecular Weight: 442.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O[C@H]1C[N+]2(Cc3ccc(F)c(F)c3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1

Standard InChI:  InChI=1S/C27H34F2NO2/c28-23-10-9-20(17-24(23)29)18-30-15-11-21(12-16-30)25(19-30)32-26(31)27(22-7-3-4-8-22)13-5-1-2-6-14-27/h3-4,7,9-10,17,21,25H,1-2,5-6,8,11-16,18-19H2/q+1/t21?,25-,30?/m0/s1

Standard InChI Key:  LDEZNTSKWRFAHD-NRFUFCHMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 442.57

Molecular Weight (Monoisotopic): 442.2552

AlogP: 5.84

#Rotatable Bonds: 5

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: 0.29

References

1. Mete A, Bowers K, Bull RJ, Coope H, Donald DK, Escott KJ, Ford R, Grime K, Mather A, Ray NC, Russell V..  (2013)  The design of a novel series of muscarinic receptor antagonists leading to AZD8683, a potential inhaled treatment for COPD.,  23  (23): [PMID:24144851] [10.1016/j.bmcl.2013.09.092]

Source

Source(1):

• Scientific Literature