ID: ALA2035006

Max Phase: Preclinical

Molecular Formula: C13H15FN2O2S

Molecular Weight: 282.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCn1sc(=O)n(Cc2ccc(F)cc2)c1=O

Standard InChI:  InChI=1S/C13H15FN2O2S/c1-2-3-8-16-12(17)15(13(18)19-16)9-10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3

Standard InChI Key:  VHXBVJMLANNYMC-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: 282.34

Molecular Weight (Monoisotopic): 282.0838

AlogP: 2.06

#Rotatable Bonds: 5

Polar Surface Area: 44.00

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -1.11

References

1. Turner EM, Blazer LL, Neubig RR, Husbands SM..  (2012)  Small Molecule Inhibitors of Regulator of G Protein Signalling (RGS) Proteins.,  3  (2): [PMID:22368763] [10.1021/ml200263y]

Source

Source(1):

• Scientific Literature