3-Methoxy-2-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylsulfanylmethyl)-phenyl]acrylic Acid Methyl Ester

ID: ALA2251336

Chembl Id: CHEMBL2251336

PubChem CID: 16126940

Max Phase: Preclinical

Molecular Formula: C16H16N4O3S2

Molecular Weight: 376.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1CSc1nn2c(C)nnc2s1

Standard InChI:  InChI=1S/C16H16N4O3S2/c1-10-17-18-15-20(10)19-16(25-15)24-9-11-6-4-5-7-12(11)13(8-22-2)14(21)23-3/h4-8H,9H2,1-3H3/b13-8+

Standard InChI Key:  RGLPWTIGMZTUCV-MDWZMJQESA-N

Alternative Forms

1. Parent:

   

   ALA2251336

   methyl (E)-3-methoxy-2-[2-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanylmethyl]phenyl]prop-2-enoate

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

Calculated Properties

Molecular Weight: 376.46

Molecular Weight (Monoisotopic): 376.0664

AlogP: 2.95

#Rotatable Bonds: 6

Polar Surface Area: 78.61

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.42

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.28

Np Likeness Score: -1.37

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