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(+)-(2S)-3-(4-Chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-2-methylpropanoic acid

ID: ALA4865816

PubChem CID: 52918820

Max Phase: Preclinical

Molecular Formula: C21H20Cl2F3NO3

Molecular Weight: 462.30

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]([C@H](C(=O)Nc1cc(C[C@H](C)C(=O)O)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F

Standard InChI:  InChI=1S/C21H20Cl2F3NO3/c1-11(20(29)30)9-13-3-8-16(23)17(10-13)27-19(28)18(12(2)21(24,25)26)14-4-6-15(22)7-5-14/h3-8,10-12,18H,9H2,1-2H3,(H,27,28)(H,29,30)/t11-,12+,18-/m0/s1

Standard InChI Key:  KGRRVTLLKLACFN-IUUKEHGRSA-N

Molfile:  

 
     RDKit          2D

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    3.8160  -23.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513  -23.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502  -24.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667  -24.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847  -24.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819  -23.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649  -23.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665  -25.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825  -26.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823  -27.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988  -25.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984  -27.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965  -28.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118  -28.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249  -28.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8224  -27.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1108  -27.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350  -23.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027  -23.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908  -23.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025  -22.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5373  -28.6891    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9698  -27.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583  -27.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689  -28.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564  -28.6815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804  -28.6831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628  -29.0914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979  -24.9682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8148  -24.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
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  9 10  1  0
  9 11  2  0
 10 12  1  6
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 16 17  2  0
 17 12  1  0
  2 18  1  0
 18  1  1  0
  1 19  1  0
 19 20  1  0
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 15 22  1  0
 10 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  5 29  1  0
  1 30  1  6
M  END

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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

Biocomponents

Calculated Properties

Molecular Weight: 462.30Molecular Weight (Monoisotopic): 461.0772AlogP: 6.18#Rotatable Bonds: 7
Polar Surface Area: 66.40Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.90CX Basic pKa: CX LogP: 6.43CX LogD: 3.21
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.52Np Likeness Score: -0.66

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