ID: ALA2251593

Max Phase: Preclinical

Molecular Formula: C13H11ClN2O4S

Molecular Weight: 326.76

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)

Standard InChI Key:  QEGVVEOAVNHRAA-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 326.76

Molecular Weight (Monoisotopic): 326.0128

AlogP: 3.00

#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: 2.25

CX Basic pKa: 1.17

CX LogP: 3.76

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -1.12

References

1. Norsworthy JK, McClelland M, Griffith GM..  (2009)  Conyza canadensis (L.) Cronquist response to pre-plant application of residual herbicides in cotton (Gossypium hirsutum L.),  28  (1): [10.1016/j.cropro.2008.08.012]

2. 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]

3. Wu RJ, Zhou KX, Yang H, Song GQ, Li YH, Fu JX, Zhang X, Yu SJ, Wang LZ, Xiong LX, Niu CW, Song FH, Yang H, Wang JG..  (2019)  Chemical synthesis, crystal structure, versatile evaluation of their biological activities and molecular simulations of novel pyrithiobac derivatives.,  167  [PMID:30784880] [10.1016/j.ejmech.2019.02.002]

Source

Source(1):

• Scientific Literature