ID: ALA2251345

Max Phase: Preclinical

Molecular Formula: C18H17N3O3S

Molecular Weight: 355.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/N=C(/C(=O)OC)c1ccccc1CSc1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C18H17N3O3S/c1-23-17(22)16(21-24-2)13-8-4-3-7-12(13)11-25-18-19-14-9-5-6-10-15(14)20-18/h3-10H,11H2,1-2H3,(H,19,20)/b21-16+

Standard InChI Key:  XBXOSKNVPBEDFQ-LTGZKZEYSA-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: 355.42

Molecular Weight (Monoisotopic): 355.0991

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 76.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.44

CX Basic pKa: 4.22

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.32

Np Likeness Score: -1.00

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