ID: ALA2289059

Max Phase: Preclinical

Molecular Formula: C15H16N2O4S2

Molecular Weight: 352.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCSc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O

Standard InChI:  InChI=1S/C15H16N2O4S2/c1-4-22-9-6-5-7-10(13(9)14(18)19)23-15-16-11(20-2)8-12(17-15)21-3/h5-8H,4H2,1-3H3,(H,18,19)

Standard InChI Key:  YWKALUXDFVQTEL-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: 352.44

Molecular Weight (Monoisotopic): 352.0551

AlogP: 3.46

#Rotatable Bonds: 7

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: 4.09

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.04

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