2-[2-(5-Amino-(1,3,4)thiadiazol-2-ylsulfanylmethyl)phenyl]-3-methoxyacrylic Acid Methyl Ester

ID: ALA2251267

Chembl Id: CHEMBL2251267

PubChem CID: 16128211

Max Phase: Preclinical

Molecular Formula: C14H15N3O3S2

Molecular Weight: 337.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/C=C(/C(=O)OC)c1ccccc1CSc1nnc(N)s1

Standard InChI:  InChI=1S/C14H15N3O3S2/c1-19-7-11(12(18)20-2)10-6-4-3-5-9(10)8-21-14-17-16-13(15)22-14/h3-7H,8H2,1-2H3,(H2,15,16)/b11-7+

Standard InChI Key:  HVMNGOUSOZOWDC-YRNVUSSQSA-N

Alternative Forms

1. Parent:

   

   ALA2251267

   methyl (E)-2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]-3-methoxyprop-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: 337.43

Molecular Weight (Monoisotopic): 337.0555

AlogP: 2.57

#Rotatable Bonds: 6

Polar Surface Area: 87.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.10

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.37

Np Likeness Score: -1.02

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