SID99357038

ID: ALA1900055

Chembl Id: CHEMBL1900055

PubChem CID: 46902903

Max Phase: Preclinical

Molecular Formula: C21H16F6N4O5S

Molecular Weight: 436.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)c2csc(N)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C19H15F3N4O3S.C2HF3O2/c1-29-14-6-10(5-13(8-14)25-17(28)15-9-30-18(23)26-15)16(27)24-12-4-2-3-11(7-12)19(20,21)22;3-2(4,5)1(6)7/h2-9H,1H3,(H2,23,26)(H,24,27)(H,25,28);(H,6,7)

Standard InChI Key:  UZDKJNLUQBXXIV-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: 436.42

Molecular Weight (Monoisotopic): 436.0817

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 106.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.36

CX Basic pKa: 1.83

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays