ID: ALA3087235

Max Phase: Preclinical

Molecular Formula: C30H39N2O3+

Molecular Weight: 475.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1

Standard InChI:  InChI=1S/C30H39N2O3/c33-29(30(24-10-3-4-11-24)17-7-1-2-8-18-30)35-27-22-32(20-15-23(27)16-21-32)19-9-14-28-31-25-12-5-6-13-26(25)34-28/h3-6,10,12-13,23,27H,1-2,7-9,11,14-22H2/q+1/t23?,27-,32?/m0/s1

Standard InChI Key:  CWLNEZMBCLXHJX-BRFPSQFKSA-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: 475.65

Molecular Weight (Monoisotopic): 475.2955

AlogP: 6.14

#Rotatable Bonds: 7

Polar Surface Area: 52.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.81

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: 0.40

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