4-((R)-2-Hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino)butyl 4-((3-((S)-Phenyl(((R)-quinuclidin-3-yloxy)carbonylamino)methyl)phenoxy)methyl)benzoate

ID: ALA5184455

Chembl Id: CHEMBL5184455

PubChem CID: 168280960

Max Phase: Preclinical

Molecular Formula: C44H48N4O8

Molecular Weight: 760.89

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2

Standard InChI:  InChI=1S/C44H48N4O8/c49-37-17-15-35(36-16-18-40(51)46-42(36)37)38(50)26-45-21-4-5-24-54-43(52)32-13-11-29(12-14-32)28-55-34-10-6-9-33(25-34)41(31-7-2-1-3-8-31)47-44(53)56-39-27-48-22-19-30(39)20-23-48/h1-3,6-18,25,30,38-39,41,45,49-50H,4-5,19-24,26-28H2,(H,46,51)(H,47,53)/t38-,39-,41-/m0/s1

Standard InChI Key:  GTJTVOBMGAUNFW-IIGFPRLYSA-N

Alternative Forms

1. Parent:

   

   ALA5184455

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 760.89

Molecular Weight (Monoisotopic): 760.3472

AlogP: 5.98

#Rotatable Bonds: 16

Polar Surface Area: 162.45

Molecular Species: BASE

HBA: 10

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.39

CX Basic pKa: 9.81

CX LogP: 4.63

CX LogD: 2.35

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: -0.15

References

1. Carzaniga L, Linney ID, Rizzi A, Delcanale M, Schmidt W, Knight CK, Pastore F, Miglietta D, Carnini C, Cesari N, Riccardi B, Mileo V, Venturi L, Moretti E, Blackaby WP, Patacchini R, Accetta A, Biagetti M, Bassani F, Tondelli M, Murgo A, Battipaglia L, Villetti G, Puccini P, Catinella S, Civelli M, Rancati F..  (2022)  Discovery of Clinical Candidate CHF-6366: A Novel Super-soft Dual Pharmacology Muscarinic Antagonist and β₂ Agonist (MABA) for the Inhaled Treatment of Respiratory Diseases.,  65  (15.0): [PMID:35901125] [10.1021/acs.jmedchem.2c00609]

Source

Source(1):

• Scientific Literature