ID: ALA2289319

Max Phase: Preclinical

Molecular Formula: C14H14N2O4S

Molecular Weight: 306.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H14N2O4S/c1-8-5-4-6-9(12(8)13(17)18)21-14-15-10(19-2)7-11(16-14)20-3/h4-7H,1-3H3,(H,17,18)

Standard InChI Key:  HOXZOOVSEXKIKG-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: 306.34

Molecular Weight (Monoisotopic): 306.0674

AlogP: 2.65

#Rotatable Bonds: 5

Polar Surface Area: 81.54

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.11

CX Basic pKa: 1.54

CX LogP: 3.80

CX LogD: 0.50

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -0.87

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