ID: ALA3088083

Max Phase: Preclinical

Molecular Formula: C29H37N2O2+

Molecular Weight: 445.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cc1

Standard InChI:  InChI=1S/C29H37N2O2/c30-21-24-11-9-23(10-12-24)13-18-31-19-14-25(15-20-31)27(22-31)33-28(32)29(26-7-3-4-8-26)16-5-1-2-6-17-29/h3-4,7,9-12,25,27H,1-2,5-6,8,13-20,22H2/q+1/t25?,27-,31?/m0/s1

Standard InChI Key:  VDTLYHQPNZLFMJ-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: 445.63

Molecular Weight (Monoisotopic): 445.2850

AlogP: 5.48

#Rotatable Bonds: 6

Polar Surface Area: 50.09

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:

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 0.51

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