ID: ALA2289325

Max Phase: Preclinical

Molecular Formula: C16H18N2O5S

Molecular Weight: 350.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H18N2O5S/c1-9(2)23-10-6-5-7-11(14(10)15(19)20)24-16-17-12(21-3)8-13(18-16)22-4/h5-9H,1-4H3,(H,19,20)

Standard InChI Key:  XLAOANJPJHAFBR-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: 350.40

Molecular Weight (Monoisotopic): 350.0936

AlogP: 3.13

#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: 2.87

CX Basic pKa: 1.52

CX LogP: 3.87

CX LogD: 0.57

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.76

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