4-(5-(Phenylamino)-1,3,4-thiadiazol-2-yl)phenyl 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulfonate

ID: ALA5080947

PubChem CID: 166629769

Max Phase: Preclinical

Molecular Formula: C20H10F13N3O3S2

Molecular Weight: 651.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Oc1ccc(-c2nnc(Nc3ccccc3)s2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C20H10F13N3O3S2/c21-15(22,17(25,26)19(29,30)31)16(23,24)18(27,28)20(32,33)41(37,38)39-12-8-6-10(7-9-12)13-35-36-14(40-13)34-11-4-2-1-3-5-11/h1-9H,(H,34,36)

Standard InChI Key:  RKYWRAOGPSMMAT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5080947

   ---

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: 651.43

Molecular Weight (Monoisotopic): 650.9956

AlogP: 7.35

#Rotatable Bonds: 10

Polar Surface Area: 81.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.75

CX Basic pKa: 0.21

CX LogP: 7.99

CX LogD: 7.99

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.03

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