ID: ALA564914

Max Phase: Preclinical

Molecular Formula: C16H15N3O2S

Molecular Weight: 313.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(N(Cc2ccccc2)Cc2ccsc2)[nH]n1

Standard InChI:  InChI=1S/C16H15N3O2S/c20-16(21)14-8-15(18-17-14)19(10-13-6-7-22-11-13)9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,17,18)(H,20,21)

Standard InChI Key:  JTKZTOCSVOLUPY-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: 313.38

Molecular Weight (Monoisotopic): 313.0885

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 69.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.93

CX Basic pKa: 1.28

CX LogP: 3.75

CX LogD: 0.54

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.63

References

1. Skinner PJ, Webb PJ, Sage CR, Dang TH, Pride CC, Chen R, Tamura SY, Richman JG, Connolly DT, Semple G..  (2009)  5-N,N-Disubstituted 5-aminopyrazole-3-carboxylic acids are highly potent agonists of GPR109b.,  19  (15): [PMID:19524438] [10.1016/j.bmcl.2009.05.108]

Source

Source(1):

• Scientific Literature