ID: ALA2289308

Max Phase: Preclinical

Molecular Formula: C15H16N2O5S

Molecular Weight: 336.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCSc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O

Standard InChI:  InChI=1S/C15H16N2O5S/c1-4-23-10-7-5-6-9(13(10)14(18)19)22-15-16-11(20-2)8-12(17-15)21-3/h5-8H,4H2,1-3H3,(H,18,19)

Standard InChI Key:  WPSKMNOPHARDTC-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: 336.37

Molecular Weight (Monoisotopic): 336.0780

AlogP: 3.10

#Rotatable Bonds: 7

Polar Surface Area: 90.77

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.85

CX Basic pKa: 0.03

CX LogP: 3.64

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -0.96

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