NA

ID: ALA4861993

PubChem CID: 156623748

Max Phase: Preclinical

Molecular Formula: C31H45N7O3SSi

Molecular Weight: 623.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)CC[Si](C)(C)c1ccn(-c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1

Standard InChI:  InChI=1S/C31H45N7O3SSi/c1-30(2,3)16-19-43(6,7)27-15-18-38(35-27)25-14-13-23-28(34-25)37-21-22(20-31(37,4)5)10-9-17-32-24-11-8-12-26(33-24)42(40,41)36-29(23)39/h8,11-15,18,22H,9-10,16-17,19-21H2,1-7H3,(H,32,33)(H,36,39)/t22-/m0/s1

Standard InChI Key:  GGWQOULSPAEMNW-QFIPXVFZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861993

   ---

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: 623.90

Molecular Weight (Monoisotopic): 623.3074

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