The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
1-(3-{[(2S,3R)-2-(4-Chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}benzyl)cyclopropanecarboxylic acid ID: ALA4855138
Chembl Id: CHEMBL4855138
PubChem CID: 164612363
Max Phase: Preclinical
Molecular Formula: C22H21ClF3NO3
Molecular Weight: 439.86
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)O)CC2)c1)c1ccc(Cl)cc1)C(F)(F)F
Standard InChI: InChI=1S/C22H21ClF3NO3/c1-13(22(24,25)26)18(15-5-7-16(23)8-6-15)19(28)27-17-4-2-3-14(11-17)12-21(9-10-21)20(29)30/h2-8,11,13,18H,9-10,12H2,1H3,(H,27,28)(H,29,30)/t13-,18+/m1/s1
Standard InChI Key: ACYZUCXTHBEOSG-ACJLOTCBSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 439.86Molecular Weight (Monoisotopic): 439.1162AlogP: 5.67#Rotatable Bonds: 7Polar Surface Area: 66.40Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.02CX Basic pKa: ┄CX LogP: 5.92CX LogD: 2.77Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.58Np Likeness Score: -0.54
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 ]