ID: ALA5200887

Max Phase: Preclinical

Molecular Formula: C45H50N4O9

Molecular Weight: 790.91

Representations

Canonical SMILES:  COc1cc(C(=O)OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1

Standard InChI:  InChI=1S/C45H50N4O9/c1-55-39-25-32(44(53)56-23-6-5-20-46-26-38(51)35-14-16-37(50)43-36(35)15-17-41(52)47-43)12-13-33(39)28-57-34-11-7-10-31(24-34)42(30-8-3-2-4-9-30)48-45(54)58-40-27-49-21-18-29(40)19-22-49/h2-4,7-17,24-25,29,38,40,42,46,50-51H,5-6,18-23,26-28H2,1H3,(H,47,52)(H,48,54)/t38-,40-,42-/m0/s1

Standard InChI Key:  OANLKDACTIRKTE-HITUISKBSA-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: 790.91

Molecular Weight (Monoisotopic): 790.3578

AlogP: 5.99

#Rotatable Bonds: 17

Polar Surface Area: 171.68

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.39

CX Basic pKa: 9.81

CX LogP: 4.47

CX LogD: 2.20

Aromatic Rings: 5

Heavy Atoms: 58

QED Weighted: 0.06

Np Likeness Score: -0.14

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