ID: ALA3087230

Max Phase: Preclinical

Molecular Formula: C27H37N2O2S+

Molecular Weight: 453.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(c2cccs2)CCCCCC1

Standard InChI:  InChI=1S/C27H37N2O2S/c30-26(27(25-8-6-20-32-25)13-3-1-2-4-14-27)31-24-21-29(18-11-23(24)12-19-29)17-5-7-22-9-15-28-16-10-22/h6,8-10,15-16,20,23-24H,1-5,7,11-14,17-19,21H2/q+1/t23?,24-,29?/m0/s1

Standard InChI Key:  HNKRLZPRTHVMQJ-IDPZRHLESA-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: 453.67

Molecular Weight (Monoisotopic): 453.2570

AlogP: 5.52

#Rotatable Bonds: 7

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.65

CX LogP: 1.54

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -0.15

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