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

ID: ALA5208957

Chembl Id: CHEMBL5208957

PubChem CID: 168296356

Max Phase: Preclinical

Molecular Formula: C41H45N5O9

Molecular Weight: 751.84

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](c1ccccc1)c1cccc(OCc2nc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)co2)c1)O[C@H]1CN2CCC1CC2

Standard InChI:  InChI=1S/C41H45N5O9/c47-33-13-11-30(31-12-14-36(49)44-39(31)33)34(48)22-42-17-4-5-20-52-40(50)32-24-54-37(43-32)25-53-29-10-6-9-28(21-29)38(27-7-2-1-3-8-27)45-41(51)55-35-23-46-18-15-26(35)16-19-46/h1-3,6-14,21,24,26,34-35,38,42,47-48H,4-5,15-20,22-23,25H2,(H,44,49)(H,45,51)/t34-,35-,38-/m0/s1

Standard InChI Key:  UTMUSTVNAHXQQF-XFKJAIHHSA-N

Alternative Forms

1. Parent:

   

   ALA5208957

   ---

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: 751.84

Molecular Weight (Monoisotopic): 751.3217

AlogP: 4.97

#Rotatable Bonds: 16

Polar Surface Area: 188.48

Molecular Species: BASE

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.39

CX Basic pKa: 9.81

CX LogP: 2.83

CX LogD: 0.55

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.07

Np Likeness Score: -0.31

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