[1-(3-{[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}-4-fluorophenyl)cyclopropyl]acetic acid

ID: ALA4846000

Chembl Id: CHEMBL4846000

PubChem CID: 58288245

Max Phase: Preclinical

Molecular Formula: C24H25F4NO3

Molecular Weight: 451.46

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1ccc([C@@H](C(=O)Nc2cc(C3(CC(=O)O)CC3)ccc2F)[C@@H](C)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C24H25F4NO3/c1-3-15-4-6-16(7-5-15)21(14(2)24(26,27)28)22(32)29-19-12-17(8-9-18(19)25)23(10-11-23)13-20(30)31/h4-9,12,14,21H,3,10-11,13H2,1-2H3,(H,29,32)(H,30,31)/t14-,21+/m1/s1

Standard InChI Key:  VEQYQYXOIKLBLQ-SZNDQCEHSA-N

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Gucy1a1 Guanylate cyclase soluble subunit alpha-1 (85 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 451.46Molecular Weight (Monoisotopic): 451.1771AlogP: 5.82#Rotatable Bonds: 8
Polar Surface Area: 66.40Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.94CX Basic pKa: CX LogP: 5.90CX LogD: 2.71
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.50Np Likeness Score: -0.45

References

1. Hahn MG, Lampe T, El Sheikh S, Griebenow N, Woltering E, Schlemmer KH, Dietz L, Gerisch M, Wunder F, Becker-Pelster EM, Mondritzki T, Tinel H, Knorr A, Kern A, Lang D, Hueser J, Schomber T, Benardeau A, Eitner F, Truebel H, Mittendorf J, Kumar V, van den Akker F, Schaefer M, Geiss V, Sandner P, Stasch JP..  (2021)  Discovery of the Soluble Guanylate Cyclase Activator Runcaciguat (BAY 1101042).,  64  (9.0): [PMID:33872507] [10.1021/acs.jmedchem.0c02154]

Source