ID: ALA3087949

Max Phase: Preclinical

Molecular Formula: C26H34ClN4O3+

Molecular Weight: 486.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cncc(Cl)n1

Standard InChI:  InChI=1S/C26H33ClN4O3/c27-22-15-28-16-23(29-22)30-24(32)18-31-13-9-19(10-14-31)21(17-31)34-25(33)26(20-7-3-4-8-20)11-5-1-2-6-12-26/h3-4,7,15-16,19,21H,1-2,5-6,8-14,17-18H2/p+1/t19?,21-,31?/m0/s1

Standard InChI Key:  UMUGTQBISHLVAE-GIVRZJQPSA-O

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: 486.04

Molecular Weight (Monoisotopic): 485.2314

AlogP: 4.45

#Rotatable Bonds: 6

Polar Surface Area: 81.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.44

CX Basic pKa:

CX LogP: -0.46

CX LogD: -0.44

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: 0.21

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