SID26661424

ID: ALA1537775

Chembl Id: CHEMBL1537775

PubChem CID: 135476409

Max Phase: Preclinical

Molecular Formula: C16H9F3N4OS2

Molecular Weight: 394.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1nc(CSc2ncnc3sccc23)nc2cc(C(F)(F)F)ccc12

Standard InChI:  InChI=1S/C16H9F3N4OS2/c17-16(18,19)8-1-2-9-11(5-8)22-12(23-13(9)24)6-26-15-10-3-4-25-14(10)20-7-21-15/h1-5,7H,6H2,(H,22,23,24)

Standard InChI Key:  MZTBDBIOXZFHSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1537775

   ---

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: 394.40

Molecular Weight (Monoisotopic): 394.0170

AlogP: 4.65

#Rotatable Bonds: 3

Polar Surface Area: 71.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.01

CX Basic pKa: 1.70

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -2.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays