ID: ALA5193776

Max Phase: Preclinical

Molecular Formula: C29H29FN2O5

Molecular Weight: 504.56

Representations

Canonical SMILES:  O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)O)cc2F)c1)O[C@H]1CN2CCC1CC2

Standard InChI:  InChI=1S/C29H29FN2O5/c30-25-16-22(28(33)34)9-10-23(25)18-36-24-8-4-7-21(15-24)27(20-5-2-1-3-6-20)31-29(35)37-26-17-32-13-11-19(26)12-14-32/h1-10,15-16,19,26-27H,11-14,17-18H2,(H,31,35)(H,33,34)/t26-,27-/m0/s1

Standard InChI Key:  RGLMNOQSTPQDEF-SVBPBHIXSA-N

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

Properties

Molecular Weight: 504.56

Molecular Weight (Monoisotopic): 504.2061

AlogP: 5.01

#Rotatable Bonds: 8

Polar Surface Area: 88.10

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.75

CX Basic pKa: 9.01

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -0.69

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