NA

ID: ALA4856536

PubChem CID: 156623741

Max Phase: Preclinical

Molecular Formula: C30H38F3N7O4SSi

Molecular Weight: 677.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OC[Si](C)(C)C5(C(F)(F)F)CC5)n4)nc3N1C2

Standard InChI:  InChI=1S/C30H38F3N7O4SSi/c1-28(2)17-20-7-6-15-34-22-8-5-9-25(35-22)45(42,43)38-27(41)21-10-11-23(36-26(21)39(28)18-20)40-16-12-24(37-40)44-19-46(3,4)29(13-14-29)30(31,32)33/h5,8-12,16,20H,6-7,13-15,17-19H2,1-4H3,(H,34,35)(H,38,41)/t20-/m0/s1

Standard InChI Key:  FGMLEPLOPUAWCF-FQEVSTJZSA-N

Molfile:  

 
     RDKit          2D

 46 51  0  0  0  0  0  0  0  0999 V2000
    9.8187   -7.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0333   -6.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -7.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454   -3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3581   -4.4120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7665   -3.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -6.8223    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    3.7134   -6.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -7.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -7.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -8.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -6.9915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -7.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -6.5810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227   -5.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -6.0614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2404   -5.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2375   -4.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289   -4.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -6.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   -5.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238   -6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318   -7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312   -6.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9492   -6.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8356   -7.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2431   -6.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952   -5.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -6.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -6.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -8.0618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437   -4.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6529   -4.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684   -4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0683   -5.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7767   -6.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4839   -5.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4782   -4.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7692   -4.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7794   -6.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9937   -6.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8410   -7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5468   -7.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9406   -3.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
  8  7  1  0
  9  8  1  0
 11 10  1  0
 12 11  1  0
 10 12  1  0
 14 13  1  0
 15 14  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 17 22  1  0
 27  2  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 27  1  0
 19 27  1  0
 24 31  1  0
 31 32  1  0
 32  8  1  0
  8 11  1  0
 11 14  1  0
 14 33  1  0
 20 34  1  0
 34 35  1  0
 35  5  1  0
  5 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 38 42  1  0
 29 43  1  1
 43 44  1  0
 44 45  1  0
 45 42  1  0
 34 46  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856536

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 677.83

Molecular Weight (Monoisotopic): 677.2427

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Sabnis RW..  (2021)  Novel CFTR Modulators for Treating Cystic Fibrosis.,  12  (6.0): [PMID:34141077] [10.1021/acsmedchemlett.1c00260]

Source

Source(1):

• Scientific Literature