(E)-4-[[2-(Phenylcarbamothioyl)hydrazono]methyl]phenyl1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate

ID: ALA5078014

PubChem CID: 166630146

Max Phase: Preclinical

Molecular Formula: C18H12F9N3O3S2

Molecular Weight: 553.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C18H12F9N3O3S2/c19-15(20,17(23,24)25)16(21,22)18(26,27)35(31,32)33-13-8-6-11(7-9-13)10-28-30-14(34)29-12-4-2-1-3-5-12/h1-10H,(H2,29,30,34)/b28-10+

Standard InChI Key:  QDVLLHUIQMWNOW-ORBVJSQLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5078014

   ---

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: 553.43

Molecular Weight (Monoisotopic): 553.0176

AlogP: 5.14

#Rotatable Bonds: 8

Polar Surface Area: 79.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.41

CX Basic pKa: 1.13

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: -1.28

References

1. Tantawy AH, El-Behairy MF, Abd-Allah WH, Jiang H, Wang MQ, Marzouk AA..  (2021)  Design, Synthesis, Biological Evaluation, and Computational Studies of Novel Fluorinated Candidates as PI3K Inhibitors: Targeting Fluorophilic Binding Sites.,  64  (23.0): [PMID:34791873] [10.1021/acs.jmedchem.1c01674]

Source

Source(1):

• Scientific Literature