ID: ALA3392342

Max Phase: Preclinical

Molecular Formula: C20H18F2N6O3S2

Molecular Weight: 492.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NS(=O)(=O)c1ccc2[nH]c3nc(SCC(=O)Nc4ccc(F)c(F)c4)nnc3c2c1

Standard InChI:  InChI=1S/C20H18F2N6O3S2/c1-10(2)28-33(30,31)12-4-6-16-13(8-12)18-19(24-16)25-20(27-26-18)32-9-17(29)23-11-3-5-14(21)15(22)7-11/h3-8,10,28H,9H2,1-2H3,(H,23,29)(H,24,25,27)

Standard InChI Key:  GAPGHEGXKKUYGY-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

Properties

Molecular Weight: 492.53

Molecular Weight (Monoisotopic): 492.0850

AlogP: 3.20

#Rotatable Bonds: 7

Polar Surface Area: 129.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.82

CX Basic pKa: 1.48

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -2.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays