N-[2-(3-Fluoro-phenyl)-ethyl]-3-thianthren-1-yl-5-trifluoromethyl-benzenesulfonamide

ID: ALA4173044

PubChem CID: 145952066

Max Phase: Preclinical

Molecular Formula: C27H19F4NO2S3

Molecular Weight: 561.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2cccc3c2Sc2ccccc2S3)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C27H19F4NO2S3/c28-20-6-3-5-17(13-20)11-12-32-37(33,34)21-15-18(14-19(16-21)27(29,30)31)22-7-4-10-25-26(22)36-24-9-2-1-8-23(24)35-25/h1-10,13-16,32H,11-12H2

Standard InChI Key:  XQHYZFKPEXFISZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4173044

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 561.65

Molecular Weight (Monoisotopic): 561.0514

AlogP: 7.65

#Rotatable Bonds: 6

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.89

CX Basic pKa: ┄

CX LogP: 7.89

CX LogD: 7.89

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.27

References

1. Giordano A, Forte G, Massimo L, Riccio R, Bifulco G, Di Micco S..  (2018)  Discovery of new erbB4 inhibitors: Repositioning an orphan chemical library by inverse virtual screening.,  152  [PMID:29730188] [10.1016/j.ejmech.2018.04.018]

Source

Source(1):

• Scientific Literature