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Compounds
ALA2288980

N-(5-((4-chlorophenoxy)methyl)-1,3,4-thiadiazol-2-ylcarbamothioyl)-2-(2,4-dichlorophenoxy)acetamide

ID: ALA2288980

PubChem CID: 76320277

Max Phase: Preclinical

Molecular Formula: C18H13Cl3N4O3S2

Molecular Weight: 503.82

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1nnc(COc2ccc(Cl)cc2)s1

Standard InChI: InChI=1S/C18H13Cl3N4O3S2/c19-10-1-4-12(5-2-10)27-9-16-24-25-18(30-16)23-17(29)22-15(26)8-28-14-6-3-11(20)7-13(14)21/h1-7H,8-9H2,(H2,22,23,25,26,29)

Standard InChI Key: OXROTYUOQHHHDR-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   17.9931  -17.0127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6592  -16.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4015  -15.7411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5759  -15.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3243  -16.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4440  -16.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6049  -16.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954  -16.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1760  -16.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4681  -16.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7492  -16.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7390  -17.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4537  -18.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1696  -17.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0233  -18.1298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.1753  -16.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8717  -16.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2101  -15.5718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6031  -16.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2995  -16.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6378  -15.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2647  -17.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9612  -18.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9224  -18.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6181  -19.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3503  -19.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3827  -18.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6863  -17.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7175  -16.9575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.0474  -19.4905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  6 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 26 30  1  0
M  END

Alternative Forms

Parent:

ALA2288980
N-[[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide

Associated Targets(non-human)

Bipolaris oryzae (287 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Aspergillus niger (16508 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 503.82	Molecular Weight (Monoisotopic): 501.9495	AlogP: 4.97	#Rotatable Bonds: 7
Polar Surface Area: 85.37	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.99	CX Basic pKa: ┄	CX LogP: 5.18	CX LogD: 5.17
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.44	Np Likeness Score: -2.39

References

1. TIWARI N, DWIVEDI B, NIZAMUDDIN. (1990) Synthesis of Some 2-Aryloxymethyl-1, 3, 4-thiadiazolo[2, 3-b]-quinazolin-4-ones and 2-Aryloxymethyl-5-substituted-1, 3, 4-thiadiazolo[3, 2-a]-s-triazin-7-thiones as Potential Biocides, 15 (3): [10.1584/jpestics.15.357]

Source

Source(1):

Scientific Literature

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