N-((1s,4s)-4-((4-chlorophenyl)sulfonyl)-4-phenylcyclohexyl)-1,1,1-trifluoromethanesulfonamide

ID: ALA5287227

Max Phase: Preclinical

Molecular Formula: C19H19ClF3NO4S2

Molecular Weight: 481.95

Names and Identifiers

Canonical SMILES:  O=S(=O)(N[C@H]1CC[C@@](c2ccccc2)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F

Standard InChI:  InChI=1S/C19H19ClF3NO4S2/c20-15-6-8-17(9-7-15)29(25,26)18(14-4-2-1-3-5-14)12-10-16(11-13-18)24-30(27,28)19(21,22)23/h1-9,16,24H,10-13H2/t16-,18+

Standard InChI Key:  HROBEVRDBPSQBT-MAEOIBBWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287227

   ---

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

Calculated Properties

Molecular Weight: 481.95

Molecular Weight (Monoisotopic): 481.0396

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 80.31

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.20

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.70

References

1. Lee S, Love MS, Modukuri R, Chatterjee AK, Huerta L, Lawson AP, McNamara CW, Mead JR, Hedstrom L, Cuny GD..  (2023)  Structure-activity relationship of BMS906024 derivatives for Cryptosporidium parvum growth inhibition.,  90  [PMID:37196868] [10.1016/j.bmcl.2023.129328]

Source

Source(1):

• Scientific Literature