ID: ALA3087233

Max Phase: Preclinical

Molecular Formula: C30H43N2O2+

Molecular Weight: 463.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c(C)n1

Standard InChI:  InChI=1S/C30H43N2O2/c1-23-13-14-25(24(2)31-23)10-9-19-32-20-15-26(16-21-32)28(22-32)34-29(33)30(27-11-5-6-12-27)17-7-3-4-8-18-30/h5-6,11,13-14,26,28H,3-4,7-10,12,15-22H2,1-2H3/q+1/t26?,28-,32?/m0/s1

Standard InChI Key:  LVHKGMAYXOTDSE-AJXMQQCNSA-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: 463.69

Molecular Weight (Monoisotopic): 463.3319

AlogP: 6.01

#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: 6.84

CX LogP: 1.14

CX LogD: 1.04

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: 0.66

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