ID: ALA2289320

Max Phase: Preclinical

Molecular Formula: C14H11F3N2O4S

Molecular Weight: 360.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H11F3N2O4S/c1-22-9-6-10(23-2)19-13(18-9)24-8-5-3-4-7(14(15,16)17)11(8)12(20)21/h3-6H,1-2H3,(H,20,21)

Standard InChI Key:  AOBDKCMCPUXSBO-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: 360.31

Molecular Weight (Monoisotopic): 360.0392

AlogP: 3.36

#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: 2.34

CX Basic pKa: 1.45

CX LogP: 3.99

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

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