SID864043

ID: ALA1572266

Chembl Id: CHEMBL1572266

PubChem CID: 665294

Max Phase: Preclinical

Molecular Formula: C21H19F3N4O6S

Molecular Weight: 416.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)O.NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12

Standard InChI:  InChI=1S/C20H15F3N4O3.CH4O3S/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24;1-5(2,3)4/h1-4,7,10-11,16H,5-6,24H2,(H,29,30);1H3,(H,2,3,4)

Standard InChI Key:  DYNZICQDCVYXFW-UHFFFAOYSA-N

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: 416.36

Molecular Weight (Monoisotopic): 416.1096

AlogP: 1.89

#Rotatable Bonds: 3

Polar Surface Area: 101.45

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.22

CX Basic pKa: 9.44

CX LogP: 0.14

CX LogD: 0.14

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: -0.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays