ID: ALA3087232

Max Phase: Preclinical

Molecular Formula: C29H41N2O2+

Molecular Weight: 449.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1

Standard InChI:  InChI=1S/C29H41N2O2/c1-23-12-13-24(21-30-23)9-8-18-31-19-14-25(15-20-31)27(22-31)33-28(32)29(26-10-4-5-11-26)16-6-2-3-7-17-29/h4-5,10,12-13,21,25,27H,2-3,6-9,11,14-20,22H2,1H3/q+1/t25?,27-,31?/m0/s1

Standard InChI Key:  PAEJPLSEKUTQNC-XCCMJPSHSA-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: 449.66

Molecular Weight (Monoisotopic): 449.3163

AlogP: 5.70

#Rotatable Bonds: 7

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.15

CX LogP: 1.01

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: 0.62

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