ID: ALA2251346

Max Phase: Preclinical

Molecular Formula: C18H16N2O3S2

Molecular Weight: 372.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/N=C(/C(=O)OC)c1ccccc1CSc1nc2ccccc2s1

Standard InChI:  InChI=1S/C18H16N2O3S2/c1-22-17(21)16(20-23-2)13-8-4-3-7-12(13)11-24-18-19-14-9-5-6-10-15(14)25-18/h3-10H,11H2,1-2H3/b20-16+

Standard InChI Key:  ZQPSIBHSYMCHKS-CAPFRKAQSA-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: 372.47

Molecular Weight (Monoisotopic): 372.0602

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 60.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.08

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.28

Np Likeness Score: -1.21

References

1. Huang W, Zhao PL, Liu CL, Chen Q, Liu ZM, Yang GF..  (2007)  Design, synthesis, and fungicidal activities of new strobilurin derivatives.,  55  (8): [PMID:17371044] [10.1021/jf0632987]

Source

Source(1):

• Scientific Literature