ID: ALA3088077

Max Phase: Preclinical

Molecular Formula: C27H36NO2+

Molecular Weight: 406.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1

Standard InChI:  InChI=1S/C27H36NO2/c29-26(27(24-12-6-7-13-24)16-8-1-2-9-17-27)30-25-21-28(18-14-23(25)15-19-28)20-22-10-4-3-5-11-22/h3-7,10-12,23,25H,1-2,8-9,13-21H2/q+1/t23?,25-,28?/m0/s1

Standard InChI Key:  QCUDPWGDINBVDR-RXFKJLCSSA-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: 406.59

Molecular Weight (Monoisotopic): 406.2741

AlogP: 5.57

#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: 1.36

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: 0.80

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