ID: ALA2289326

Max Phase: Preclinical

Molecular Formula: C14H14N2O4S2

Molecular Weight: 338.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1

Standard InChI:  InChI=1S/C14H14N2O4S2/c1-19-10-7-11(20-2)16-14(15-10)22-9-6-4-5-8(21-3)12(9)13(17)18/h4-7H,1-3H3,(H,17,18)

Standard InChI Key:  DYXYIXGJVFJOIC-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: 338.41

Molecular Weight (Monoisotopic): 338.0395

AlogP: 3.07

#Rotatable Bonds: 6

Polar Surface Area: 81.54

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.60

CX Basic pKa: 1.50

CX LogP: 3.83

CX LogD: 0.57

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.83

References

1. NEZU Y, WADA N, SAITOH Y, TAKAHASHI S, MIYAZAWA T.  (1996)  Synthesis and Herbicidal Activity of Pyrimidinyl Salicylic and Thiosalicylic Acids,  21  (3): [10.1584/jpestics.21.293]

Source

Source(1):

• Scientific Literature